(1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid

C10H16O3 — CID 170990318

IUPAC(1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)CC[C@H]1[C@@H](C)[C@]1(C)C(=O)O
InChIInChI=1S/C10H16O3/c1-6(11)4-5-8-7(2)10(8,3)9(12)13/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+,10+/m1/s1
InChIKeyKCDOBEMLCGDGGW-WEDXCCLWSA-N
MW184.23 g/mol
LogP1.71
Rot. Bonds4

About (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid

(1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid (PubChem CID 170990318) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid
PubChem CID170990318
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)CC[C@H]1[C@@H](C)[C@]1(C)C(=O)O
InChIInChI=1S/C10H16O3/c1-6(11)4-5-8-7(2)10(8,3)9(12)13/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+,10+/m1/s1
InChIKeyKCDOBEMLCGDGGW-WEDXCCLWSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-Methyldecanoic acid
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2-Butyloctanoic acid
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Heptanoic acid, 2-ethyl-
CID 18648
2-Methyl-2-(4-oxocyclohexyl)propanoic acid
CID 86690103
Pinonic acid
CID 10130
(S)-3-methylnonanoic acid
CID 232569
2-Hexyloctanoic acid
CID 109035
11-Methyltridecanoic acid
CID 4052642

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid (CID 170990318) is (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid is CC(=O)CC[C@H]1[C@@H](C)[C@]1(C)C(=O)O.
What is the InChIKey of (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid?
The InChIKey is KCDOBEMLCGDGGW-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(11)4-5-8-7(2)10(8,3)9(12)13/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+,10+/m1/s1.
What are the key properties of (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid?
(1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170990318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).