[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

C33H44O6 — CID 88849545

IUPAC[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
SMILESC=C(C=O)CC(O)C(CCCCCCC)OC1=CC=C(C(=O)OC2=CC=C(C3=CC=C(OC)CC3)CC2)CC1
InChIInChI=1S/C33H44O6/c1-4-5-6-7-8-9-32(31(35)22-24(2)23-34)38-29-20-14-27(15-21-29)33(36)39-30-18-12-26(13-19-30)25-10-16-28(37-3)17-11-25/h10,12,14,16,18,20,23,31-32,35H,2,4-9,11,13,15,17,19,21-22H2,1,3H3
InChIKeyWUKUZRSHBMYEDJ-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.24
Rot. Bonds16

About [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

[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 (PubChem CID 88849545) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88849545
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name[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
SMILESC=C(C=O)CC(O)C(CCCCCCC)OC1=CC=C(C(=O)OC2=CC=C(C3=CC=C(OC)CC3)CC2)CC1
InChIInChI=1S/C33H44O6/c1-4-5-6-7-8-9-32(31(35)22-24(2)23-34)38-29-20-14-27(15-21-29)33(36)39-30-18-12-26(13-19-30)25-10-16-28(37-3)17-11-25/h10,12,14,16,18,20,23,31-32,35H,2,4-9,11,13,15,17,19,21-22H2,1,3H3
InChIKeyWUKUZRSHBMYEDJ-UHFFFAOYSA-N
XLogP7.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.24
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-hydroxytridec-1-en-5-yl)oxybenzoate
CID 88849498
[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
4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid
CID 88849548
[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
[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-[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
2-hydroxyhexanoic acid;methyl formate
CID 158382465
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate
CID 138657175
2-hydroxytridecanoic acid
CID 5282901
2-hydroxydecanoic acid
CID 161255514

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-hydroxydodec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C=O)CC(O)C(CCCCCCC)OC1=CC=C(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-hydroxydodec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is WUKUZRSHBMYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O6/c1-4-5-6-7-8-9-32(31(35)22-24(2)23-34)38-29-20-14-27(15-21-29)33(36)39-30-18-12-26(13-19-30)25-10-16-28(37-3)17-11-25/h10,12,14,16,18,20,23,31-32,35H,2,4-9,11,13,15,17,19,21-22H2,1,3H3.
What are the key properties of [4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxydodec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate?
[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 has a molecular weight of 536.71 g/mol, XLogP of 7.24, 16 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-hydroxydodec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 88849545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).