4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate

C71H104O16 — CID 91271398

IUPAC4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(C(CCCO)OC(=O)C(C)(C)C(CC)C(=O)OCCCC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C71H104O16/c1-10-17-22-26-50-80-65-54(34-42-58(67(65)82-52-28-24-19-12-3)60(33-32-46-72)87-70(77)71(8,9)59(15-6)69(76)84-47-21-14-5)36-44-63(74)85-56-38-40-57(41-39-56)86-64(75)45-37-55-35-43-61(78-48-30-31-49-79-62(73)16-7)68(83-53-29-25-20-13-4)66(55)81-51-27-23-18-11-2/h16,34-45,59-60,72H,7,10-15,17-33,46-53H2,1-6,8-9H3/b44-36+,45-37+
InChIKeyHGBXWZPFTZCTNS-KJFMHIMISA-N
MW1213.60 g/mol
LogP16.40
Rot. Bonds49

About 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate

4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate (PubChem CID 91271398) has the molecular formula C71H104O16 and a molecular weight of 1213.60 g/mol. Its IUPAC name is 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate
PubChem CID91271398
Molecular FormulaC71H104O16
Molecular Weight1213.60 g/mol
Exact Mass1212.73
IUPAC Name4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(C(CCCO)OC(=O)C(C)(C)C(CC)C(=O)OCCCC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C71H104O16/c1-10-17-22-26-50-80-65-54(34-42-58(67(65)82-52-28-24-19-12-3)60(33-32-46-72)87-70(77)71(8,9)59(15-6)69(76)84-47-21-14-5)36-44-63(74)85-56-38-40-57(41-39-56)86-64(75)45-37-55-35-43-61(78-48-30-31-49-79-62(73)16-7)68(83-53-29-25-20-13-4)66(55)81-51-27-23-18-11-2/h16,34-45,59-60,72H,7,10-15,17-33,46-53H2,1-6,8-9H3/b44-36+,45-37+
InChIKeyHGBXWZPFTZCTNS-KJFMHIMISA-N
XLogP16.40
TPSA197.88 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds49
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.60
LogP ≤ 516.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate with MolForge

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Launch Full Analysis

Related Compounds

[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate
CID 58764566
1-O-[1-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 72656068
1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 91178194
[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane
CID 161397127
[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 72656062
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
decan-1-ol;decyl prop-2-enoate
CID 158001479
bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate
CID 159539141
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate?
The IUPAC name of 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate (CID 91271398) is 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate.
What is the SMILES notation for 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate?
The canonical SMILES for 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(C(CCCO)OC(=O)C(C)(C)C(CC)C(=O)OCCCC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate?
The InChIKey is HGBXWZPFTZCTNS-KJFMHIMISA-N. The full InChI is InChI=1S/C71H104O16/c1-10-17-22-26-50-80-65-54(34-42-58(67(65)82-52-28-24-19-12-3)60(33-32-46-72)87-70(77)71(8,9)59(15-6)69(76)84-47-21-14-5)36-44-63(74)85-56-38-40-57(41-39-56)86-64(75)45-37-55-35-43-61(78-48-30-31-49-79-62(73)16-7)68(83-53-29-25-20-13-4)66(55)81-51-27-23-18-11-2/h16,34-45,59-60,72H,7,10-15,17-33,46-53H2,1-6,8-9H3/b44-36+,45-37+.
What are the key properties of 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate?
4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate has a molecular weight of 1213.60 g/mol, XLogP of 16.40, 49 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate is sourced from PubChem (CID 91271398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).