8-ethoxycarbonyl-6-methyldecanoic acid

C14H26O4 — CID 87359944

IUPAC8-ethoxycarbonyl-6-methyldecanoic acid
SMILESCCOC(=O)C(CC)CC(C)CCCCC(=O)O
InChIInChI=1S/C14H26O4/c1-4-12(14(17)18-5-2)10-11(3)8-6-7-9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyCSLBITMASBAOHG-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.25
Rot. Bonds10

About 8-ethoxycarbonyl-6-methyldecanoic acid

8-ethoxycarbonyl-6-methyldecanoic acid (PubChem CID 87359944) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 8-ethoxycarbonyl-6-methyldecanoic acid.

Molecular Properties

Compound Name8-ethoxycarbonyl-6-methyldecanoic acid
PubChem CID87359944
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name8-ethoxycarbonyl-6-methyldecanoic acid
SMILESCCOC(=O)C(CC)CC(C)CCCCC(=O)O
InChIInChI=1S/C14H26O4/c1-4-12(14(17)18-5-2)10-11(3)8-6-7-9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyCSLBITMASBAOHG-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-4-methylhexadecanedioic acid
CID 174745209
(18R)-18-methylicosanoic acid
CID 71587706
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(6S)-6-methyltetradecanoic acid
CID 95858653
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299

Frequently Asked Questions

What is the IUPAC name of 8-ethoxycarbonyl-6-methyldecanoic acid?
The IUPAC name of 8-ethoxycarbonyl-6-methyldecanoic acid (CID 87359944) is 8-ethoxycarbonyl-6-methyldecanoic acid.
What is the SMILES notation for 8-ethoxycarbonyl-6-methyldecanoic acid?
The canonical SMILES for 8-ethoxycarbonyl-6-methyldecanoic acid is CCOC(=O)C(CC)CC(C)CCCCC(=O)O.
What is the InChIKey of 8-ethoxycarbonyl-6-methyldecanoic acid?
The InChIKey is CSLBITMASBAOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-12(14(17)18-5-2)10-11(3)8-6-7-9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 8-ethoxycarbonyl-6-methyldecanoic acid?
8-ethoxycarbonyl-6-methyldecanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxycarbonyl-6-methyldecanoic acid is sourced from PubChem (CID 87359944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).