(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one

C18H35NO — CID 163498407

IUPAC(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one
SMILESC=C(CCCCCCCC)NCCCC[C@H](C)C(C)=O
InChIInChI=1S/C18H35NO/c1-5-6-7-8-9-10-14-17(3)19-15-12-11-13-16(2)18(4)20/h16,19H,3,5-15H2,1-2,4H3/t16-/m0/s1
InChIKeyCSQUPXIFCSUCTA-INIZCTEOSA-N
MW281.48 g/mol
LogP5.24
Rot. Bonds14

About (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one

(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one (PubChem CID 163498407) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one.

Molecular Properties

Compound Name(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one
PubChem CID163498407
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one
SMILESC=C(CCCCCCCC)NCCCC[C@H](C)C(C)=O
InChIInChI=1S/C18H35NO/c1-5-6-7-8-9-10-14-17(3)19-15-12-11-13-16(2)18(4)20/h16,19H,3,5-15H2,1-2,4H3/t16-/m0/s1
InChIKeyCSQUPXIFCSUCTA-INIZCTEOSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hept-1-en-2-yl-6-methylheptan-1-amine
CID 155148528
N-hexyloct-1-en-2-amine
CID 169110016
3-methyltridecan-2-one
CID 58341645
3-methylundecan-2-one
CID 12634600
3-methyloctadecan-2-one
CID 89177698
(3R)-3-methyloctan-2-one
CID 158725350
ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine
CID 162689305
2-methyl-N-nonyldecanamide
CID 141429494
N-butylhept-1-en-2-amine
CID 170620308
N-(5-methyl-6-oxoheptyl)propanamide
CID 76588295
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 157081898
7-hydroxy-N-octadecyloctadecanamide
CID 57160535

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one?
The IUPAC name of (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one (CID 163498407) is (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one.
What is the SMILES notation for (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one?
The canonical SMILES for (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one is C=C(CCCCCCCC)NCCCC[C@H](C)C(C)=O.
What is the InChIKey of (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one?
The InChIKey is CSQUPXIFCSUCTA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H35NO/c1-5-6-7-8-9-10-14-17(3)19-15-12-11-13-16(2)18(4)20/h16,19H,3,5-15H2,1-2,4H3/t16-/m0/s1.
What are the key properties of (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one?
(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one has a molecular weight of 281.48 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one is sourced from PubChem (CID 163498407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).