(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one

C14H27NO — CID 58307974

IUPAC(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
SMILESC=CCCC[C@](C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H27NO/c1-7-8-9-10-14(6,15-12(4)5)13(16)11(2)3/h7,11-12,15H,1,8-10H2,2-6H3/t14-/m0/s1
InChIKeyHQKSXLVEJVLVNA-AWEZNQCLSA-N
MW225.38 g/mol
LogP3.32
Rot. Bonds8

About (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one

(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one (PubChem CID 58307974) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one.

Molecular Properties

Compound Name(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
PubChem CID58307974
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
SMILESC=CCCC[C@](C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H27NO/c1-7-8-9-10-14(6,15-12(4)5)13(16)11(2)3/h7,11-12,15H,1,8-10H2,2-6H3/t14-/m0/s1
InChIKeyHQKSXLVEJVLVNA-AWEZNQCLSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.32
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

CID 160580484
CID 160580484
(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid
CID 153423259
2,4-dimethyl-4-[methyl(propan-2-yl)amino]non-8-en-3-one
CID 90351471
5-hydroxy-2,4,4-trimethyl-5-prop-2-enyloct-7-en-3-one
CID 44720477
(2S)-2-methyl-2-(methylamino)oct-7-enoic acid
CID 163656905
2-bromo-2-methylhept-6-enoic acid
CID 14195750
(2S)-3-methyl-3-(methylamino)oct-7-en-2-ol
CID 155337272
(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanamide
CID 116535472
oct-7-enyl 2-methylpropanoate
CID 87633860
2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
CID 104655874
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164

Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one?
The IUPAC name of (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one (CID 58307974) is (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one.
What is the SMILES notation for (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one?
The canonical SMILES for (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one is C=CCCC[C@](C)(NC(C)C)C(=O)C(C)C.
What is the InChIKey of (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one?
The InChIKey is HQKSXLVEJVLVNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H27NO/c1-7-8-9-10-14(6,15-12(4)5)13(16)11(2)3/h7,11-12,15H,1,8-10H2,2-6H3/t14-/m0/s1.
What are the key properties of (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one?
(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one has a molecular weight of 225.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one is sourced from PubChem (CID 58307974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).