2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid

C14H26O4 — CID 103974176

IUPAC2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
SMILESCCCC(C)CC(CCC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-8-11(4)10-14(9-6-2,12(15)16)13(17)18-7-3/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyLREFPEAMWCUYMY-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.25
Rot. Bonds9

About 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid

2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid (PubChem CID 103974176) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
PubChem CID103974176
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
SMILESCCCC(C)CC(CCC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-8-11(4)10-14(9-6-2,12(15)16)13(17)18-7-3/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyLREFPEAMWCUYMY-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl dibutylmalonate
CID 69000
Propanedioic acid, ethyl(3-methylbutyl)-, diethyl ester
CID 66164
Diethyl hexylmalonate
CID 79385
Diethyl pentylmalonate
CID 80167
Diethyl tetradecylpropanedioate
CID 252353
Diethyl ethyl(1-methylbutyl)malonate
CID 95450
Hexylmalonic acid
CID 351486
n-Heptylmalonic acid
CID 136574
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
2-Octylmalonic acid
CID 12972

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid (CID 103974176) is 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid is CCCC(C)CC(CCC)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid?
The InChIKey is LREFPEAMWCUYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-8-11(4)10-14(9-6-2,12(15)16)13(17)18-7-3/h11H,5-10H2,1-4H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid?
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid is sourced from PubChem (CID 103974176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).