1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one

C16H29NO — CID 107010976

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C16H29NO/c1-3-4-5-6-7-8-15(18)16(13-17)11-9-14(2)10-12-16/h3,14H,1,4-13,17H2,2H3
InChIKeyMQWKKKMQPUNPDK-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.85
Rot. Bonds8

About 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one

1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one (PubChem CID 107010976) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one
PubChem CID107010976
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C16H29NO/c1-3-4-5-6-7-8-15(18)16(13-17)11-9-14(2)10-12-16/h3,14H,1,4-13,17H2,2H3
InChIKeyMQWKKKMQPUNPDK-UHFFFAOYSA-N
XLogP3.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one
CID 116604142
1-(1-ethylcyclopentyl)oct-7-en-1-one
CID 107011252
1-[1-(aminomethyl)cyclohexyl]decan-1-one
CID 116600522
[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 115441875
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
CID 14784829
nonadec-18-enamide
CID 166991988
1-(4-amino-3-methyloxolan-3-yl)oct-7-en-1-one
CID 107010840
1-(2-methylpyrrolidin-2-yl)oct-7-en-1-one
CID 107010897
1-(aminomethyl)-N-(2,2-dimethylpropyl)-4-methylcyclohexane-1-carboxamide
CID 113310485
12-aminododec-1-en-6-one
CID 116551538
tricosa-1,22-dien-12-one
CID 86210796
propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442863

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one (CID 107010976) is 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one is C=CCCCCCC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one?
The InChIKey is MQWKKKMQPUNPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-3-4-5-6-7-8-15(18)16(13-17)11-9-14(2)10-12-16/h3,14H,1,4-13,17H2,2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one?
1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one is sourced from PubChem (CID 107010976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).