[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate

C30H40O6 — CID 134245815

IUPAC[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(O)C(=C)CO)c1ccc(-c2ccc(CCCCC)cc2)c(CC)c1
InChIInChI=1S/C30H40O6/c1-5-7-8-9-23-10-12-25(13-11-23)28-15-14-26(16-24(28)6-2)27(19-35-29(33)21(3)17-31)20-36-30(34)22(4)18-32/h10-16,27,29,31-33H,3-9,17-20H2,1-2H3
InChIKeyXZQXSHKHMQEIMS-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.71
Rot. Bonds16

About [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245815) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134245815
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(O)C(=C)CO)c1ccc(-c2ccc(CCCCC)cc2)c(CC)c1
InChIInChI=1S/C30H40O6/c1-5-7-8-9-23-10-12-25(13-11-23)28-15-14-26(16-24(28)6-2)27(19-35-29(33)21(3)17-31)20-36-30(34)22(4)18-32/h10-16,27,29,31-33H,3-9,17-20H2,1-2H3
InChIKeyXZQXSHKHMQEIMS-UHFFFAOYSA-N
XLogP4.71
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645851
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246766
2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164161
[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147214669
[3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]-2-[4-[4-[3-methyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645906
[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246807
[3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]-2-[5-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244593

Frequently Asked Questions

What is the IUPAC name of [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245815) is [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(O)C(=C)CO)c1ccc(-c2ccc(CCCCC)cc2)c(CC)c1.
What is the InChIKey of [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is XZQXSHKHMQEIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O6/c1-5-7-8-9-23-10-12-25(13-11-23)28-15-14-26(16-24(28)6-2)27(19-35-29(33)21(3)17-31)20-36-30(34)22(4)18-32/h10-16,27,29,31-33H,3-9,17-20H2,1-2H3.
What are the key properties of [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 496.64 g/mol, XLogP of 4.71, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).