4-amino-4-methylpentadec-1-en-3-one

C16H31NO — CID 168863815

IUPAC4-amino-4-methylpentadec-1-en-3-one
SMILESC=CC(=O)C(C)(N)CCCCCCCCCCC
InChIInChI=1S/C16H31NO/c1-4-6-7-8-9-10-11-12-13-14-16(3,17)15(18)5-2/h5H,2,4,6-14,17H2,1,3H3
InChIKeyQDKKUIBWBVWMQQ-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.38
Rot. Bonds12

About 4-amino-4-methylpentadec-1-en-3-one

4-amino-4-methylpentadec-1-en-3-one (PubChem CID 168863815) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 4-amino-4-methylpentadec-1-en-3-one.

Molecular Properties

Compound Name4-amino-4-methylpentadec-1-en-3-one
PubChem CID168863815
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name4-amino-4-methylpentadec-1-en-3-one
SMILESC=CC(=O)C(C)(N)CCCCCCCCCCC
InChIInChI=1S/C16H31NO/c1-4-6-7-8-9-10-11-12-13-14-16(3,17)15(18)5-2/h5H,2,4,6-14,17H2,1,3H3
InChIKeyQDKKUIBWBVWMQQ-UHFFFAOYSA-N
XLogP4.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
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

2-amino-2-methyltetradecanamide
CID 175155192
4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
CID 140975482
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
N-(2-butyl-2-methyloctyl)prop-2-enamide
CID 130271966
2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
CID 142714216
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
4,4-diamino-5-butylocta-1,7-diene-3,6-dione
CID 23358639
N-(2-hydroxytridecan-2-yl)prop-2-enamide
CID 141282485

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylpentadec-1-en-3-one?
The IUPAC name of 4-amino-4-methylpentadec-1-en-3-one (CID 168863815) is 4-amino-4-methylpentadec-1-en-3-one.
What is the SMILES notation for 4-amino-4-methylpentadec-1-en-3-one?
The canonical SMILES for 4-amino-4-methylpentadec-1-en-3-one is C=CC(=O)C(C)(N)CCCCCCCCCCC.
What is the InChIKey of 4-amino-4-methylpentadec-1-en-3-one?
The InChIKey is QDKKUIBWBVWMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-6-7-8-9-10-11-12-13-14-16(3,17)15(18)5-2/h5H,2,4,6-14,17H2,1,3H3.
What are the key properties of 4-amino-4-methylpentadec-1-en-3-one?
4-amino-4-methylpentadec-1-en-3-one has a molecular weight of 253.43 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylpentadec-1-en-3-one is sourced from PubChem (CID 168863815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).