[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate

C34H44O6 — CID 88849498

IUPAC[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate
SMILESC=C(C=O)CC(O)C(CCCCCCCC)Oc1ccc(C(=O)OC2=CC=C(C3=CC=C(OC)CC3)CC2)cc1
InChIInChI=1S/C34H44O6/c1-4-5-6-7-8-9-10-33(32(36)23-25(2)24-35)39-30-21-15-28(16-22-30)34(37)40-31-19-13-27(14-20-31)26-11-17-29(38-3)18-12-26/h11,13,15-17,19,21-22,24,32-33,36H,2,4-10,12,14,18,20,23H2,1,3H3
InChIKeyJWPGNGQHGBRTHI-UHFFFAOYSA-N
MW548.72 g/mol
LogP7.70
Rot. Bonds17

About [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate

[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate (PubChem CID 88849498) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate.

Molecular Properties

Compound Name[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate
PubChem CID88849498
Molecular FormulaC34H44O6
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Name[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate
SMILESC=C(C=O)CC(O)C(CCCCCCCC)Oc1ccc(C(=O)OC2=CC=C(C3=CC=C(OC)CC3)CC2)cc1
InChIInChI=1S/C34H44O6/c1-4-5-6-7-8-9-10-33(32(36)23-25(2)24-35)39-30-21-15-28(16-22-30)34(37)40-31-19-13-27(14-20-31)26-11-17-29(38-3)18-12-26/h11,13,15-17,19,21-22,24,32-33,36H,2,4-10,12,14,18,20,23H2,1,3H3
InChIKeyJWPGNGQHGBRTHI-UHFFFAOYSA-N
XLogP7.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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-(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-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849510
[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
1-[(1R,2R)-1-ethenyl-2-(4-methoxyphenoxy)heptoxy]-4-methoxybenzene
CID 102097500
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276
[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate
CID 86038322
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate?
The IUPAC name of [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) is [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate.
What is the SMILES notation for [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate?
The canonical SMILES for [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate is C=C(C=O)CC(O)C(CCCCCCCC)Oc1ccc(C(=O)OC2=CC=C(C3=CC=C(OC)CC3)CC2)cc1.
What is the InChIKey of [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate?
The InChIKey is JWPGNGQHGBRTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O6/c1-4-5-6-7-8-9-10-33(32(36)23-25(2)24-35)39-30-21-15-28(16-22-30)34(37)40-31-19-13-27(14-20-31)26-11-17-29(38-3)18-12-26/h11,13,15-17,19,21-22,24,32-33,36H,2,4-10,12,14,18,20,23H2,1,3H3.
What are the key properties of [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate?
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate has a molecular weight of 548.72 g/mol, XLogP of 7.70, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate is sourced from PubChem (CID 88849498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).