[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate

C34H44O8 — CID 88849566

IUPAC[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
SMILESC=CC(=O)OC(CCCCCCC)Oc1ccc(OC(=O)c2ccc(OC(CCCC)C(O)CC(=C)C=O)cc2)cc1
InChIInChI=1S/C34H44O8/c1-5-8-10-11-12-14-33(42-32(37)7-3)40-28-19-21-29(22-20-28)41-34(38)26-15-17-27(18-16-26)39-31(13-9-6-2)30(36)23-25(4)24-35/h7,15-22,24,30-31,33,36H,3-6,8-14,23H2,1-2H3
InChIKeyZWINNFHHBJDNHV-UHFFFAOYSA-N
MW580.72 g/mol
LogP7.14
Rot. Bonds21

About [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate

[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate (PubChem CID 88849566) has the molecular formula C34H44O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate.

Molecular Properties

Compound Name[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
PubChem CID88849566
Molecular FormulaC34H44O8
Molecular Weight580.72 g/mol
Exact Mass580.30
IUPAC Name[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
SMILESC=CC(=O)OC(CCCCCCC)Oc1ccc(OC(=O)c2ccc(OC(CCCC)C(O)CC(=C)C=O)cc2)cc1
InChIInChI=1S/C34H44O8/c1-5-8-10-11-12-14-33(42-32(37)7-3)40-28-19-21-29(22-20-28)41-34(38)26-15-17-27(18-16-26)39-31(13-9-6-2)30(36)23-25(4)24-35/h7,15-22,24,30-31,33,36H,3-6,8-14,23H2,1-2H3
InChIKeyZWINNFHHBJDNHV-UHFFFAOYSA-N
XLogP7.14
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849510
[4-(1-prop-2-enoyloxypentoxy)phenyl] 4-prop-2-enoylbenzoate
CID 89276913
4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid
CID 88849548
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate
CID 88849498
[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 153438758
[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 176764622
1-(4-acetylphenoxy)butyl prop-2-enoate
CID 59237709
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxydodec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
CID 88849545
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276

Frequently Asked Questions

What is the IUPAC name of [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
The IUPAC name of [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate (CID 88849566) is [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate.
What is the SMILES notation for [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
The canonical SMILES for [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate is C=CC(=O)OC(CCCCCCC)Oc1ccc(OC(=O)c2ccc(OC(CCCC)C(O)CC(=C)C=O)cc2)cc1.
What is the InChIKey of [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
The InChIKey is ZWINNFHHBJDNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O8/c1-5-8-10-11-12-14-33(42-32(37)7-3)40-28-19-21-29(22-20-28)41-34(38)26-15-17-27(18-16-26)39-31(13-9-6-2)30(36)23-25(4)24-35/h7,15-22,24,30-31,33,36H,3-6,8-14,23H2,1-2H3.
What are the key properties of [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate has a molecular weight of 580.72 g/mol, XLogP of 7.14, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate is sourced from PubChem (CID 88849566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).