4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C10H12O — CID 570867

IUPAC4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cccc(=O)cc1
InChIInChI=1S/C10H12O/c1-8(2)9-4-3-5-10(11)7-6-9/h3-8H,1-2H3
InChIKeyIWPWMAJDSLSRIP-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.17
Rot. Bonds1

About 4-propan-2-ylcyclohepta-2,4,6-trien-1-one

4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 570867) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID570867
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cccc(=O)cc1
InChIInChI=1S/C10H12O/c1-8(2)9-4-3-5-10(11)7-6-9/h3-8H,1-2H3
InChIKeyIWPWMAJDSLSRIP-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 570867) is 4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1cccc(=O)cc1.
What is the InChIKey of 4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is IWPWMAJDSLSRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-8(2)9-4-3-5-10(11)7-6-9/h3-8H,1-2H3.
What are the key properties of 4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 148.20 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 570867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).