2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate

C47H64O8 — CID 155238515

IUPAC2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCC(CO)(CO)CCC)c(CCOC2CC(C(=C)C)O2)c1
InChIInChI=1S/C47H64O8/c1-7-9-10-11-36-12-14-37(15-13-36)16-17-38-18-20-41(44(29-38)52-27-28-54-46(50)35(5)6)39-19-21-42(51-26-24-47(32-48,33-49)23-8-2)40(30-39)22-25-53-45-31-43(55-45)34(3)4/h12-15,18-21,29-30,43,45,48-49H,3,5,7-11,16-17,22-28,31-33H2,1-2,4,6H3
InChIKeyXZNKDRRVRWXRLW-UHFFFAOYSA-N
MW757.02 g/mol
LogP9.16
Rot. Bonds26

About 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 155238515) has the molecular formula C47H64O8 and a molecular weight of 757.02 g/mol. Its IUPAC name is 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID155238515
Molecular FormulaC47H64O8
Molecular Weight757.02 g/mol
Exact Mass756.46
IUPAC Name2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCC(CO)(CO)CCC)c(CCOC2CC(C(=C)C)O2)c1
InChIInChI=1S/C47H64O8/c1-7-9-10-11-36-12-14-37(15-13-36)16-17-38-18-20-41(44(29-38)52-27-28-54-46(50)35(5)6)39-19-21-42(51-26-24-47(32-48,33-49)23-8-2)40(30-39)22-25-53-45-31-43(55-45)34(3)4/h12-15,18-21,29-30,43,45,48-49H,3,5,7-11,16-17,22-28,31-33H2,1-2,4,6H3
InChIKeyXZNKDRRVRWXRLW-UHFFFAOYSA-N
XLogP9.16
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.02
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[2-[4-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[2-(3-prop-1-en-2-yloxiran-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146589268
2-[2-[4-[4,4-bis(hydroxymethyl)-5,5-dimethylhexoxy]-3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 134300281
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138719699
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735422
2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 118370263
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735553
2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 138719753
2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118360544
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 155238515) is 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCC(CO)(CO)CCC)c(CCOC2CC(C(=C)C)O2)c1.
What is the InChIKey of 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is XZNKDRRVRWXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64O8/c1-7-9-10-11-36-12-14-37(15-13-36)16-17-38-18-20-41(44(29-38)52-27-28-54-46(50)35(5)6)39-19-21-42(51-26-24-47(32-48,33-49)23-8-2)40(30-39)22-25-53-45-31-43(55-45)34(3)4/h12-15,18-21,29-30,43,45,48-49H,3,5,7-11,16-17,22-28,31-33H2,1-2,4,6H3.
What are the key properties of 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 757.02 g/mol, XLogP of 9.16, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155238515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).