[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

C29H36O8 — CID 134245679

IUPAC[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1ccc(-c2cc(OCOC(=O)C(=C)CO)ccc2CCCCCCC)cc1
InChIInChI=1S/C29H36O8/c1-4-5-6-7-8-9-23-12-15-26(35-20-37-29(33)22(3)18-31)16-27(23)24-10-13-25(14-11-24)34-19-36-28(32)21(2)17-30/h10-16,30-31H,2-9,17-20H2,1H3
InChIKeyZKOXRJDILYLYTD-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.72
Rot. Bonds17

About [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245679) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID134245679
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1ccc(-c2cc(OCOC(=O)C(=C)CO)ccc2CCCCCCC)cc1
InChIInChI=1S/C29H36O8/c1-4-5-6-7-8-9-23-12-15-26(35-20-37-29(33)22(3)18-31)16-27(23)24-10-13-25(14-11-24)34-19-36-28(32)21(2)17-30/h10-16,30-31H,2-9,17-20H2,1H3
InChIKeyZKOXRJDILYLYTD-UHFFFAOYSA-N
XLogP4.72
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245675
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134245685
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244664
2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246307
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529453
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
[2-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529404
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 160729976

Frequently Asked Questions

What is the IUPAC name of [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (CID 134245679) is [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCOc1ccc(-c2cc(OCOC(=O)C(=C)CO)ccc2CCCCCCC)cc1.
What is the InChIKey of [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is ZKOXRJDILYLYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-4-5-6-7-8-9-23-12-15-26(35-20-37-29(33)22(3)18-31)16-27(23)24-10-13-25(14-11-24)34-19-36-28(32)21(2)17-30/h10-16,30-31H,2-9,17-20H2,1H3.
What are the key properties of [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 4.72, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).