1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one

C16H27NO — CID 118281624

IUPAC1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one
SMILESC=C(CCCCC)C(=O)C1=CCC(N(C)C)CC1
InChIInChI=1S/C16H27NO/c1-5-6-7-8-13(2)16(18)14-9-11-15(12-10-14)17(3)4/h9,15H,2,5-8,10-12H2,1,3-4H3
InChIKeyQQJOLFDQKAZJMG-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.73
Rot. Bonds7

About 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one

1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one (PubChem CID 118281624) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one
PubChem CID118281624
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one
SMILESC=C(CCCCC)C(=O)C1=CCC(N(C)C)CC1
InChIInChI=1S/C16H27NO/c1-5-6-7-8-13(2)16(18)14-9-11-15(12-10-14)17(3)4/h9,15H,2,5-8,10-12H2,1,3-4H3
InChIKeyQQJOLFDQKAZJMG-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylcyclohexen-1-yl)heptan-1-one
CID 10037125
2-(3,4-dimethylidenenonyl)-1,3-dimethylidenecyclopentane
CID 172539067
1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione
CID 91041768
1-cyclopropyl-2-methylidenepentadecan-1-one
CID 67378956
N,N-dimethyl-2-methylidenedodecanamide
CID 88681161
4-hexylcyclohexene-1-carboxylic acid
CID 3093761
(4S)-4-hexylcyclohexene-1-carboxylate
CID 7452313
4-butylcyclohexene-1-carboxylic acid
CID 14066826
ethane;tetrakis(2-methylidenepentadecanethioic S-acid)
CID 173399640
methane;2-methylidenepentadecanethioic S-acid
CID 174335833
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
11-methylidenetricosan-12-one
CID 146586592

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one?
The IUPAC name of 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one (CID 118281624) is 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one is C=C(CCCCC)C(=O)C1=CCC(N(C)C)CC1.
What is the InChIKey of 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one?
The InChIKey is QQJOLFDQKAZJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-6-7-8-13(2)16(18)14-9-11-15(12-10-14)17(3)4/h9,15H,2,5-8,10-12H2,1,3-4H3.
What are the key properties of 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one?
1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)cyclohexen-1-yl]-2-methylideneheptan-1-one is sourced from PubChem (CID 118281624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).