2-methoxycarbonyl-4-methylheptanoic acid

C10H18O4 — CID 103973369

IUPAC2-methoxycarbonyl-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-5-7(2)6-8(9(11)12)10(13)14-3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyBWRMFBABKVEVPB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.69
Rot. Bonds6

About 2-methoxycarbonyl-4-methylheptanoic acid

2-methoxycarbonyl-4-methylheptanoic acid (PubChem CID 103973369) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-methylheptanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-methylheptanoic acid
PubChem CID103973369
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-methoxycarbonyl-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-5-7(2)6-8(9(11)12)10(13)14-3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyBWRMFBABKVEVPB-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
CID 174968550
methyl 2,4,8-trimethylundecanoate
CID 560442
methyl 2,6,10-trimethyltridecanoate
CID 560276
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500
4-hydroxy-5-methoxy-2-methoxycarbonylpentanoic acid
CID 103973372
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
4,6,8,10-tetramethyltridecan-7-one
CID 150096425
methyl 2-hydroxypentanoate
CID 543619

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-methylheptanoic acid?
The IUPAC name of 2-methoxycarbonyl-4-methylheptanoic acid (CID 103973369) is 2-methoxycarbonyl-4-methylheptanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-methylheptanoic acid?
The canonical SMILES for 2-methoxycarbonyl-4-methylheptanoic acid is CCCC(C)CC(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-4-methylheptanoic acid?
The InChIKey is BWRMFBABKVEVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-7(2)6-8(9(11)12)10(13)14-3/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-4-methylheptanoic acid?
2-methoxycarbonyl-4-methylheptanoic 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 2-methoxycarbonyl-4-methylheptanoic acid is sourced from PubChem (CID 103973369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).