1-amino-8-butyldodeca-7,11-dien-6-one

C16H29NO — CID 123487702

IUPAC1-amino-8-butyldodeca-7,11-dien-6-one
SMILESC=CCCC(=CC(=O)CCCCCN)CCCC
InChIInChI=1S/C16H29NO/c1-3-5-10-15(11-6-4-2)14-16(18)12-8-7-9-13-17/h3,14H,1,4-13,17H2,2H3
InChIKeyJWGJMORJWKVITK-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.16
Rot. Bonds12

About 1-amino-8-butyldodeca-7,11-dien-6-one

1-amino-8-butyldodeca-7,11-dien-6-one (PubChem CID 123487702) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-amino-8-butyldodeca-7,11-dien-6-one.

Molecular Properties

Compound Name1-amino-8-butyldodeca-7,11-dien-6-one
PubChem CID123487702
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-amino-8-butyldodeca-7,11-dien-6-one
SMILESC=CCCC(=CC(=O)CCCCCN)CCCC
InChIInChI=1S/C16H29NO/c1-3-5-10-15(11-6-4-2)14-16(18)12-8-7-9-13-17/h3,14H,1,4-13,17H2,2H3
InChIKeyJWGJMORJWKVITK-UHFFFAOYSA-N
XLogP4.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.16
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylnon-3-en-5-one
CID 14567344
hexadec-15-en-5-one
CID 91482743
tetradec-1-en-5-one
CID 11195184
12-aminododec-1-en-6-one
CID 116551538
6-but-3-enylundec-5-ene
CID 175604852
bis(dodecanamide);hex-1-ene
CID 159337008
ethyl 3-propylhepta-2,6-dienoate
CID 131880483
decan-1-amine;prop-2-enamide
CID 162009588
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
7-amino-N-butylheptanamide
CID 24689519
6-amino-N-butylhexanamide
CID 14914743

Frequently Asked Questions

What is the IUPAC name of 1-amino-8-butyldodeca-7,11-dien-6-one?
The IUPAC name of 1-amino-8-butyldodeca-7,11-dien-6-one (CID 123487702) is 1-amino-8-butyldodeca-7,11-dien-6-one.
What is the SMILES notation for 1-amino-8-butyldodeca-7,11-dien-6-one?
The canonical SMILES for 1-amino-8-butyldodeca-7,11-dien-6-one is C=CCCC(=CC(=O)CCCCCN)CCCC.
What is the InChIKey of 1-amino-8-butyldodeca-7,11-dien-6-one?
The InChIKey is JWGJMORJWKVITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-3-5-10-15(11-6-4-2)14-16(18)12-8-7-9-13-17/h3,14H,1,4-13,17H2,2H3.
What are the key properties of 1-amino-8-butyldodeca-7,11-dien-6-one?
1-amino-8-butyldodeca-7,11-dien-6-one has a molecular weight of 251.41 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8-butyldodeca-7,11-dien-6-one is sourced from PubChem (CID 123487702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).