(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one

C15H22O — CID 127047698

IUPAC(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)C1=CC=C(C)CC1
InChIInChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3/t13-/m0/s1
InChIKeyZMIQNSSHYBJKIL-ZDUSSCGKSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds4

About (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one

(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one (PubChem CID 127047698) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one.

Molecular Properties

Compound Name(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one
PubChem CID127047698
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)C1=CC=C(C)CC1
InChIInChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3/t13-/m0/s1
InChIKeyZMIQNSSHYBJKIL-ZDUSSCGKSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

beta-DAMASCONE
CID 5374527
(+-)-Piperitone
CID 6987
Piperitone, L-
CID 107561
Tetrahydro-pseudo-ionone
CID 102604
7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
CID 61935
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
(4Z)-4-((E)-but-2-enylidene)-3,5,5-trimethylcyclohex-2-en-1-one
CID 6437599
Nerone
CID 35785
1-(5,5-Dimethylcyclohexen-1-yl)pent-4-en-1-one
CID 92606
(+)-Piperitone
CID 61362
Dihydrodehydro-beta-ionone
CID 577126
Dihydro-alpha-ionone
CID 35821

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one?
The IUPAC name of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one (CID 127047698) is (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one.
What is the SMILES notation for (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one?
The canonical SMILES for (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one is CC(C)=CC(=O)C[C@H](C)C1=CC=C(C)CC1.
What is the InChIKey of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one?
The InChIKey is ZMIQNSSHYBJKIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3/t13-/m0/s1.
What are the key properties of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one?
(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one has a molecular weight of 218.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one is sourced from PubChem (CID 127047698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).