(3S)-3-methoxycarbonyl-5-methylhexanoic acid

C9H16O4 — CID 2734513

IUPAC(3S)-3-methoxycarbonyl-5-methylhexanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C9H16O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyAJNNFMRCMKGYHA-ZETCQYMHSA-N
MW188.22 g/mol
LogP1.30
Rot. Bonds5

About (3S)-3-methoxycarbonyl-5-methylhexanoic acid

(3S)-3-methoxycarbonyl-5-methylhexanoic acid (PubChem CID 2734513) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S)-3-methoxycarbonyl-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-methoxycarbonyl-5-methylhexanoic acid
PubChem CID2734513
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S)-3-methoxycarbonyl-5-methylhexanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C9H16O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyAJNNFMRCMKGYHA-ZETCQYMHSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxycarbonyl-5-methylhexanoic acid?
The IUPAC name of (3S)-3-methoxycarbonyl-5-methylhexanoic acid (CID 2734513) is (3S)-3-methoxycarbonyl-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-methoxycarbonyl-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-methoxycarbonyl-5-methylhexanoic acid is COC(=O)[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-methoxycarbonyl-5-methylhexanoic acid?
The InChIKey is AJNNFMRCMKGYHA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (3S)-3-methoxycarbonyl-5-methylhexanoic acid?
(3S)-3-methoxycarbonyl-5-methylhexanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxycarbonyl-5-methylhexanoic acid is sourced from PubChem (CID 2734513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).