2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane

C20H38O — CID 142106878

IUPAC2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane
SMILESCC.CC.CCCC(C)CC(C)C(=O)C1=CCCC=C1C
InChIInChI=1S/C16H26O.2C2H6/c1-5-8-12(2)11-14(4)16(17)15-10-7-6-9-13(15)3;2*1-2/h9-10,12,14H,5-8,11H2,1-4H3;2*1-2H3
InChIKeySEVUJIFOMGZTDU-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.74
Rot. Bonds6

About 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane

2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane (PubChem CID 142106878) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane.

Molecular Properties

Compound Name2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane
PubChem CID142106878
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane
SMILESCC.CC.CCCC(C)CC(C)C(=O)C1=CCCC=C1C
InChIInChI=1S/C16H26O.2C2H6/c1-5-8-12(2)11-14(4)16(17)15-10-7-6-9-13(15)3;2*1-2/h9-10,12,14H,5-8,11H2,1-4H3;2*1-2H3
InChIKeySEVUJIFOMGZTDU-UHFFFAOYSA-N
XLogP6.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,6,8,10-tetramethyltridecan-7-one
CID 150096425
2-[(3Z)-hepta-1,3-dien-4-yl]-3-methylcyclohexa-1,3-diene
CID 176659804
5-methyloctane-2,3-dione
CID 20560355
(1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine
CID 155698066
(2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane
CID 142848737
methyl 2,4,8-trimethylundecanoate
CID 560442
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
CID 174968550
3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one
CID 10610002
4-methyl-2-phenylheptanoic acid
CID 65430207
2-methyl-3-[(E)-oct-3-en-3-yl]cyclohexa-1,3-diene
CID 143644064
2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one
CID 166714506

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane?
The IUPAC name of 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane (CID 142106878) is 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane.
What is the SMILES notation for 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane?
The canonical SMILES for 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane is CC.CC.CCCC(C)CC(C)C(=O)C1=CCCC=C1C.
What is the InChIKey of 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane?
The InChIKey is SEVUJIFOMGZTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.2C2H6/c1-5-8-12(2)11-14(4)16(17)15-10-7-6-9-13(15)3;2*1-2/h9-10,12,14H,5-8,11H2,1-4H3;2*1-2H3.
What are the key properties of 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane?
2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane has a molecular weight of 294.52 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)heptan-1-one;ethane is sourced from PubChem (CID 142106878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).