3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one

C11H16O2 — CID 10535378

IUPAC3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one
SMILESCC1C(=O)CC=CC=C1C(C)(C)O
InChIInChI=1S/C11H16O2/c1-8-9(11(2,3)13)6-4-5-7-10(8)12/h4-6,8,13H,7H2,1-3H3
InChIKeyCODOBAJPYRCJAY-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds1

About 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one

3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one (PubChem CID 10535378) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one
PubChem CID10535378
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one
SMILESCC1C(=O)CC=CC=C1C(C)(C)O
InChIInChI=1S/C11H16O2/c1-8-9(11(2,3)13)6-4-5-7-10(8)12/h4-6,8,13H,7H2,1-3H3
InChIKeyCODOBAJPYRCJAY-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one (CID 10535378) is 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one is CC1C(=O)CC=CC=C1C(C)(C)O.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one?
The InChIKey is CODOBAJPYRCJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-9(11(2,3)13)6-4-5-7-10(8)12/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one?
3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-2-methylcyclohepta-3,5-dien-1-one is sourced from PubChem (CID 10535378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).