(6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate

C8H10O3 — CID 173264041

IUPAC(6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate
SMILESCC1=CCCC=C1OC(=O)O
InChIInChI=1S/C8H10O3/c1-6-4-2-3-5-7(6)11-8(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyCKHNLNGWADNCJM-UHFFFAOYSA-N
MW154.16 g/mol
LogP2.31
Rot. Bonds1

About (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate

(6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate (PubChem CID 173264041) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate
PubChem CID173264041
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate
SMILESCC1=CCCC=C1OC(=O)O
InChIInChI=1S/C8H10O3/c1-6-4-2-3-5-7(6)11-8(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyCKHNLNGWADNCJM-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate?
The IUPAC name of (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate (CID 173264041) is (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate is CC1=CCCC=C1OC(=O)O.
What is the InChIKey of (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate?
The InChIKey is CKHNLNGWADNCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-6-4-2-3-5-7(6)11-8(9)10/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate?
(6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate has a molecular weight of 154.16 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylcyclohexa-1,5-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 173264041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).