4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol

C21H38O2 — CID 139601382

IUPAC4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol
SMILESCCCCCCCCCCCCC1(O)C=C(C)C(O)=C(C)C1C
InChIInChI=1S/C21H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-21(23)16-17(2)20(22)18(3)19(21)4/h16,19,22-23H,5-15H2,1-4H3
InChIKeyMFMDPRZAFNTLNS-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.46
Rot. Bonds11

About 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol

4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol (PubChem CID 139601382) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol
PubChem CID139601382
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol
SMILESCCCCCCCCCCCCC1(O)C=C(C)C(O)=C(C)C1C
InChIInChI=1S/C21H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-21(23)16-17(2)20(22)18(3)19(21)4/h16,19,22-23H,5-15H2,1-4H3
InChIKeyMFMDPRZAFNTLNS-UHFFFAOYSA-N
XLogP6.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol 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-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
CID 172729021
4-hexyl-2,4,6-trimethylthiopyran
CID 123237129
1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol
CID 175425694
4-hexyl-2,4,6-trimethyl-1H-pyridine
CID 101151039
2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 101182051
1-heptadecylcyclopropan-1-ol
CID 2802251
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
5-hexyl-3,5-dimethylfuran-2-one
CID 11106283
2-undecylbenzimidazole-2-carboxylic acid
CID 150823870
2-heptyl-2-octyl-1,3-dioxole
CID 141318565
1-ethyl-1-hexyl-2,3-dimethylcyclopropane
CID 123758014
3-methyl-1-pentylcyclopent-3-en-1-ol
CID 139771614

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol (CID 139601382) is 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol is CCCCCCCCCCCCC1(O)C=C(C)C(O)=C(C)C1C.
What is the InChIKey of 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol?
The InChIKey is MFMDPRZAFNTLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-21(23)16-17(2)20(22)18(3)19(21)4/h16,19,22-23H,5-15H2,1-4H3.
What are the key properties of 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol?
4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol has a molecular weight of 322.53 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 139601382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).