1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol

C11H18O2 — CID 67879847

IUPAC1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol
SMILESCC1C=CC=CC1(C)C(O)CCO
InChIInChI=1S/C11H18O2/c1-9-5-3-4-7-11(9,2)10(13)6-8-12/h3-5,7,9-10,12-13H,6,8H2,1-2H3
InChIKeyPXNFJHCNEOJQRK-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.50
Rot. Bonds3

About 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol

1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol (PubChem CID 67879847) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol.

Molecular Properties

Compound Name1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol
PubChem CID67879847
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol
SMILESCC1C=CC=CC1(C)C(O)CCO
InChIInChI=1S/C11H18O2/c1-9-5-3-4-7-11(9,2)10(13)6-8-12/h3-5,7,9-10,12-13H,6,8H2,1-2H3
InChIKeyPXNFJHCNEOJQRK-UHFFFAOYSA-N
XLogP1.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol?
The IUPAC name of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol (CID 67879847) is 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol.
What is the SMILES notation for 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol?
The canonical SMILES for 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol is CC1C=CC=CC1(C)C(O)CCO.
What is the InChIKey of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol?
The InChIKey is PXNFJHCNEOJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-5-3-4-7-11(9,2)10(13)6-8-12/h3-5,7,9-10,12-13H,6,8H2,1-2H3.
What are the key properties of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol?
1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol has a molecular weight of 182.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)propane-1,3-diol is sourced from PubChem (CID 67879847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).