[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate

C28H44O6 — CID 166645851

IUPAC[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCCC(CCCOC(O)C(=C)CO)c1ccc(CCCCC)c(CC)c1
InChIInChI=1S/C28H44O6/c1-5-7-8-11-25-14-15-26(18-23(25)6-2)24(12-9-16-33-27(31)21(3)19-29)13-10-17-34-28(32)22(4)20-30/h14-15,18,24,27,29-31H,3-13,16-17,19-20H2,1-2H3
InChIKeyJBPKNHXFSIGIEJ-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.60
Rot. Bonds19

About [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate

[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 166645851) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID166645851
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCCC(CCCOC(O)C(=C)CO)c1ccc(CCCCC)c(CC)c1
InChIInChI=1S/C28H44O6/c1-5-7-8-11-25-14-15-26(18-23(25)6-2)24(12-9-16-33-27(31)21(3)19-29)13-10-17-34-28(32)22(4)20-30/h14-15,18,24,27,29-31H,3-13,16-17,19-20H2,1-2H3
InChIKeyJBPKNHXFSIGIEJ-UHFFFAOYSA-N
XLogP4.60
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.60
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

[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate
CID 139525199
[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245815
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246807
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246102
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246766
[2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]-6-[6-[2-(6-pentylnaphthalen-2-yl)ethyl]oxan-3-yl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645885
[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

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate (CID 166645851) is [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCCC(CCCOC(O)C(=C)CO)c1ccc(CCCCC)c(CC)c1.
What is the InChIKey of [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is JBPKNHXFSIGIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6/c1-5-7-8-11-25-14-15-26(18-23(25)6-2)24(12-9-16-33-27(31)21(3)19-29)13-10-17-34-28(32)22(4)20-30/h14-15,18,24,27,29-31H,3-13,16-17,19-20H2,1-2H3.
What are the key properties of [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate?
[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 476.65 g/mol, XLogP of 4.60, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 166645851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).