3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol

C12H20O2 — CID 69261623

IUPAC3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol
SMILESCCCCC1(C)C(C)=C(O)C=CC1O
InChIInChI=1S/C12H20O2/c1-4-5-8-12(3)9(2)10(13)6-7-11(12)14/h6-7,11,13-14H,4-5,8H2,1-3H3
InChIKeyPSYDDWASSANPMO-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.95
Rot. Bonds3

About 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol

3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol (PubChem CID 69261623) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol
PubChem CID69261623
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol
SMILESCCCCC1(C)C(C)=C(O)C=CC1O
InChIInChI=1S/C12H20O2/c1-4-5-8-12(3)9(2)10(13)6-7-11(12)14/h6-7,11,13-14H,4-5,8H2,1-3H3
InChIKeyPSYDDWASSANPMO-UHFFFAOYSA-N
XLogP2.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Lutein A
CID 5281243
3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol
CID 527822
Isophorol
CID 79016
Lactucaxanthin
CID 5281242
Xanthophyll
CID 5368396
(-)-trans-Isopiperitenol
CID 439410
Isocryptoxanthin
CID 9959307
Isozeaxanthin
CID 11757703
Lutein B/Calthaxanthin/3'-Epilutein
CID 10210008
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 25245095
(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol
CID 14409074
epsilon,gamma-Caroten-3-ol
CID 131751053

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol (CID 69261623) is 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol is CCCCC1(C)C(C)=C(O)C=CC1O.
What is the InChIKey of 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol?
The InChIKey is PSYDDWASSANPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-8-12(3)9(2)10(13)6-7-11(12)14/h6-7,11,13-14H,4-5,8H2,1-3H3.
What are the key properties of 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol?
3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol has a molecular weight of 196.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,3-dimethylcyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 69261623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).