[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate

C29H38O7 — CID 88849517

IUPAC[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C=O)CC(O)C(CCCCCC)OC1=CC=C(C(=O)OC2=CC=C(/C=C/C(=O)OC)CC2)CC1
InChIInChI=1S/C29H38O7/c1-4-5-6-7-8-27(26(31)19-21(2)20-30)35-24-16-12-23(13-17-24)29(33)36-25-14-9-22(10-15-25)11-18-28(32)34-3/h9,11-12,14,16,18,20,26-27,31H,2,4-8,10,13,15,17,19H2,1,3H3/b18-11+
InChIKeyANRKVAGKKXMDDA-WOJGMQOQSA-N
MW498.62 g/mol
LogP5.33
Rot. Bonds15

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 88849517) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
PubChem CID88849517
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C=O)CC(O)C(CCCCCC)OC1=CC=C(C(=O)OC2=CC=C(/C=C/C(=O)OC)CC2)CC1
InChIInChI=1S/C29H38O7/c1-4-5-6-7-8-27(26(31)19-21(2)20-30)35-24-16-12-23(13-17-24)29(33)36-25-14-9-22(10-15-25)11-18-28(32)34-3/h9,11-12,14,16,18,20,26-27,31H,2,4-8,10,13,15,17,19H2,1,3H3/b18-11+
InChIKeyANRKVAGKKXMDDA-WOJGMQOQSA-N
XLogP5.33
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate 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-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-(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
4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid
CID 88849548
[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849566
[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate
CID 88849544
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
methyl 3-[4-(1-prop-1-en-2-yloxyhexoxy)phenyl]prop-2-enoate
CID 67981109
methyl (E)-4-hexyldec-2-enoate
CID 129015528
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
methyl 6-hydroxytetradec-2-en-4-ynoate
CID 23267308
[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)butoxy]cyclohexa-1,3-diene-1-carboxylate
CID 88849520
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate (CID 88849517) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate is C=C(C=O)CC(O)C(CCCCCC)OC1=CC=C(C(=O)OC2=CC=C(/C=C/C(=O)OC)CC2)CC1.
What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ANRKVAGKKXMDDA-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H38O7/c1-4-5-6-7-8-27(26(31)19-21(2)20-30)35-24-16-12-23(13-17-24)29(33)36-25-14-9-22(10-15-25)11-18-28(32)34-3/h9,11-12,14,16,18,20,26-27,31H,2,4-8,10,13,15,17,19H2,1,3H3/b18-11+.
What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate?
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 88849517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).