4-(hept-6-enylamino)-3-methylbutanoic acid

C12H23NO2 — CID 87134911

IUPAC4-(hept-6-enylamino)-3-methylbutanoic acid
SMILESC=CCCCCCNCC(C)CC(=O)O
InChIInChI=1S/C12H23NO2/c1-3-4-5-6-7-8-13-10-11(2)9-12(14)15/h3,11,13H,1,4-10H2,2H3,(H,14,15)
InChIKeyGAAIRMQENHYCIK-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds10

About 4-(hept-6-enylamino)-3-methylbutanoic acid

4-(hept-6-enylamino)-3-methylbutanoic acid (PubChem CID 87134911) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-(hept-6-enylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(hept-6-enylamino)-3-methylbutanoic acid
PubChem CID87134911
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-(hept-6-enylamino)-3-methylbutanoic acid
SMILESC=CCCCCCNCC(C)CC(=O)O
InChIInChI=1S/C12H23NO2/c1-3-4-5-6-7-8-13-10-11(2)9-12(14)15/h3,11,13H,1,4-10H2,2H3,(H,14,15)
InChIKeyGAAIRMQENHYCIK-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
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

4-(Icosa-5,8,11,14-tetraenylamino)butanoic acid
CID 73159208
4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid
CID 11976801
(2S)-2-(hept-6-enylamino)-3-methylbutanoic acid
CID 44221524
2-[2-(2-Methylpropylamino)-2-oxoethyl]pent-4-enoic acid
CID 53860239
2-(Hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
N-[(1S)-1-carboxy-2-methylpropyl]hept-6-en-1-aminium chloride
CID 86637106
(2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid
CID 87386777
2-Methyl-4-(prop-2-enylamino)butanoic acid
CID 88813553
4-(4-Methylpent-4-enylamino)butanoic acid
CID 118586409
(3R,4R)-3-ethenylpiperidine-4-carboxylic acid
CID 134276044
2-Carboxybutyl(2-prop-2-enylpent-4-enyl)azanium chloride
CID 140086962
2-Carboxypropyl(4-prop-2-enylhept-6-enyl)azanium chloride
CID 140086968

Frequently Asked Questions

What is the IUPAC name of 4-(hept-6-enylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(hept-6-enylamino)-3-methylbutanoic acid (CID 87134911) is 4-(hept-6-enylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(hept-6-enylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(hept-6-enylamino)-3-methylbutanoic acid is C=CCCCCCNCC(C)CC(=O)O.
What is the InChIKey of 4-(hept-6-enylamino)-3-methylbutanoic acid?
The InChIKey is GAAIRMQENHYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-5-6-7-8-13-10-11(2)9-12(14)15/h3,11,13H,1,4-10H2,2H3,(H,14,15).
What are the key properties of 4-(hept-6-enylamino)-3-methylbutanoic acid?
4-(hept-6-enylamino)-3-methylbutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hept-6-enylamino)-3-methylbutanoic acid is sourced from PubChem (CID 87134911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).