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

C68H102O14 — CID 72656068

IUPAC1-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
SMILESCCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(C(CCCO)OC(=O)C(C)(C)CC(CC)C(=O)OC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C68H102O14/c1-10-16-21-26-46-75-59-42-34-54(63(77-48-28-23-18-12-3)65(59)79-50-30-25-20-14-5)36-44-61(71)81-56-39-37-55(38-40-56)80-60(70)43-35-53-33-41-57(64(78-49-29-24-19-13-4)62(53)76-47-27-22-17-11-2)58(32-31-45-69)82-67(73)68(7,8)51-52(15-6)66(72)74-9/h33-44,52,58,69H,10-32,45-51H2,1-9H3
InChIKeyMCXRJOBIDNTGQP-UHFFFAOYSA-N
MW1143.55 g/mol
LogP16.69
Rot. Bonds46

About 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

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 (PubChem CID 72656068) has the molecular formula C68H102O14 and a molecular weight of 1143.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID72656068
Molecular FormulaC68H102O14
Molecular Weight1143.55 g/mol
Exact Mass1142.73
IUPAC Name1-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
SMILESCCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(C(CCCO)OC(=O)C(C)(C)CC(CC)C(=O)OC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C68H102O14/c1-10-16-21-26-46-75-59-42-34-54(63(77-48-28-23-18-12-3)65(59)79-50-30-25-20-14-5)36-44-61(71)81-56-39-37-55(38-40-56)80-60(70)43-35-53-33-41-57(64(78-49-29-24-19-13-4)62(53)76-47-27-22-17-11-2)58(32-31-45-69)82-67(73)68(7,8)51-52(15-6)66(72)74-9/h33-44,52,58,69H,10-32,45-51H2,1-9H3
InChIKeyMCXRJOBIDNTGQP-UHFFFAOYSA-N
XLogP16.69
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.55
LogP ≤ 516.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 175047565
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(C(CCCO)OC(=O)C(C)(C)CC(CC)C(=O)OC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 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?
The InChIKey is MCXRJOBIDNTGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H102O14/c1-10-16-21-26-46-75-59-42-34-54(63(77-48-28-23-18-12-3)65(59)79-50-30-25-20-14-5)36-44-61(71)81-56-39-37-55(38-40-56)80-60(70)43-35-53-33-41-57(64(78-49-29-24-19-13-4)62(53)76-47-27-22-17-11-2)58(32-31-45-69)82-67(73)68(7,8)51-52(15-6)66(72)74-9/h33-44,52,58,69H,10-32,45-51H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 1143.55 g/mol, XLogP of 16.69, 46 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72656068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).