3-ethoxycarbonyl-5-methylhexanoic acid

C10H18O4 — CID 10198123

IUPAC3-ethoxycarbonyl-5-methylhexanoic acid
SMILESCCOC(=O)C(CC(=O)O)CC(C)C
InChIInChI=1S/C10H18O4/c1-4-14-10(13)8(5-7(2)3)6-9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyGOWJKAXXOXXKSJ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.69
Rot. Bonds6

About 3-ethoxycarbonyl-5-methylhexanoic acid

3-ethoxycarbonyl-5-methylhexanoic acid (PubChem CID 10198123) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-methylhexanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-methylhexanoic acid
PubChem CID10198123
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-ethoxycarbonyl-5-methylhexanoic acid
SMILESCCOC(=O)C(CC(=O)O)CC(C)C
InChIInChI=1S/C10H18O4/c1-4-14-10(13)8(5-7(2)3)6-9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyGOWJKAXXOXXKSJ-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-methylhexanoic acid?
The IUPAC name of 3-ethoxycarbonyl-5-methylhexanoic acid (CID 10198123) is 3-ethoxycarbonyl-5-methylhexanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-methylhexanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-methylhexanoic acid is CCOC(=O)C(CC(=O)O)CC(C)C.
What is the InChIKey of 3-ethoxycarbonyl-5-methylhexanoic acid?
The InChIKey is GOWJKAXXOXXKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-14-10(13)8(5-7(2)3)6-9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 3-ethoxycarbonyl-5-methylhexanoic acid?
3-ethoxycarbonyl-5-methylhexanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-methylhexanoic acid is sourced from PubChem (CID 10198123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).