2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol

C23H38O4 — CID 57155453

IUPAC2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol
SMILESCCCCCCCCCCCCCCCC(O)=c1c(O)cc(=CO)cc1O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-21(26)16-19(18-24)17-22(23)27/h16-18,24-27H,2-15H2,1H3/b19-18-,23-20-
InChIKeyJWPOMJHWLFQRJD-DPQKUNCYSA-N
MW378.55 g/mol
LogP5.54
Rot. Bonds14

About 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol

2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol (PubChem CID 57155453) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol.

Molecular Properties

Compound Name2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol
PubChem CID57155453
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol
SMILESCCCCCCCCCCCCCCCC(O)=c1c(O)cc(=CO)cc1O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-21(26)16-19(18-24)17-22(23)27/h16-18,24-27H,2-15H2,1H3/b19-18-,23-20-
InChIKeyJWPOMJHWLFQRJD-DPQKUNCYSA-N
XLogP5.54
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Boletinin D
CID 11416024
6,10,14-Trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
CID 72952925
Phomopoxide A
CID 146684221
Phomopoxide B
CID 146684222
(1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol
CID 162971814
(3R,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
CID 163039097
1-(3-Methylidenecyclohexen-1-yl)propan-1-ol
CID 102214093
(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate
CID 139051785
(6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
CID 163039098
(1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol
CID 10535488
4-Methylidene-5,6-dioctylcyclohexa-1,5-dien-1-ol
CID 21197472
5,6-Didodecyl-4-methylidenecyclohexa-1,5-dien-1-ol
CID 21421426

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol?
The IUPAC name of 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol (CID 57155453) is 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol.
What is the SMILES notation for 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol?
The canonical SMILES for 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol is CCCCCCCCCCCCCCCC(O)=c1c(O)cc(=CO)cc1O.
What is the InChIKey of 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol?
The InChIKey is JWPOMJHWLFQRJD-DPQKUNCYSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-21(26)16-19(18-24)17-22(23)27/h16-18,24-27H,2-15H2,1H3/b19-18-,23-20-.
What are the key properties of 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol?
2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol has a molecular weight of 378.55 g/mol, XLogP of 5.54, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol is sourced from PubChem (CID 57155453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).