N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide

C12H23NO2 — CID 139337569

IUPACN-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
SMILESCCC(C)C(=O)[C@@H](NC(C)=O)[C@@H](C)CC
InChIInChI=1S/C12H23NO2/c1-6-8(3)11(13-10(5)14)12(15)9(4)7-2/h8-9,11H,6-7H2,1-5H3,(H,13,14)/t8-,9?,11-/m0/s1
InChIKeyHPDUBNITRHRWKF-QCZWPSDZSA-N
MW213.32 g/mol
LogP2.15
Rot. Bonds6

About N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide

N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide (PubChem CID 139337569) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
PubChem CID139337569
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
SMILESCCC(C)C(=O)[C@@H](NC(C)=O)[C@@H](C)CC
InChIInChI=1S/C12H23NO2/c1-6-8(3)11(13-10(5)14)12(15)9(4)7-2/h8-9,11H,6-7H2,1-5H3,(H,13,14)/t8-,9?,11-/m0/s1
InChIKeyHPDUBNITRHRWKF-QCZWPSDZSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966
(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 175709227
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
N-[(2R,3S)-3-methyl-1-(4-methylphenyl)-1-oxopentan-2-yl]acetamide
CID 11053976
N-[(2S,3S)-3-methyl-1-(4-methylphenyl)-1-oxopentan-2-yl]acetamide
CID 100938187
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
(2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide
CID 165430628
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate
CID 91334661
(2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide
CID 167869588

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide?
The IUPAC name of N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide (CID 139337569) is N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide.
What is the SMILES notation for N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide?
The canonical SMILES for N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide is CCC(C)C(=O)[C@@H](NC(C)=O)[C@@H](C)CC.
What is the InChIKey of N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide?
The InChIKey is HPDUBNITRHRWKF-QCZWPSDZSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-8(3)11(13-10(5)14)12(15)9(4)7-2/h8-9,11H,6-7H2,1-5H3,(H,13,14)/t8-,9?,11-/m0/s1.
What are the key properties of N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide?
N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide has a molecular weight of 213.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide is sourced from PubChem (CID 139337569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).