3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one

C13H20O — CID 178167947

IUPAC3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
SMILESCC(=O)C(CC1=CCCC=C1)C(C)C
InChIInChI=1S/C13H20O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h5,7-8,10,13H,4,6,9H2,1-3H3
InChIKeyVGBDQPBKIICOMY-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.51
Rot. Bonds4

About 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one

3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one (PubChem CID 178167947) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
PubChem CID178167947
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
SMILESCC(=O)C(CC1=CCCC=C1)C(C)C
InChIInChI=1S/C13H20O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h5,7-8,10,13H,4,6,9H2,1-3H3
InChIKeyVGBDQPBKIICOMY-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
CID 178167995
(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
CID 155283352
2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
CID 144958842
4-cyclohexa-1,5-dien-1-yl-3-[(2R)-piperidin-2-yl]butan-2-one
CID 163729799
(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
CID 55252563
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylacetamide
CID 142459410
S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
CID 166895563
4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid
CID 169146694
4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
CID 143109891

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one (CID 178167947) is 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one is CC(=O)C(CC1=CCCC=C1)C(C)C.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one?
The InChIKey is VGBDQPBKIICOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h5,7-8,10,13H,4,6,9H2,1-3H3.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one?
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one is sourced from PubChem (CID 178167947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).