2-methoxycarbonyl-2-propan-2-ylpentanoic acid

C10H18O4 — CID 174500981

IUPAC2-methoxycarbonyl-2-propan-2-ylpentanoic acid
SMILESCCCC(C(=O)O)(C(=O)OC)C(C)C
InChIInChI=1S/C10H18O4/c1-5-6-10(7(2)3,8(11)12)9(13)14-4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyKJQPVOFBQWXACW-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.69
Rot. Bonds5

About 2-methoxycarbonyl-2-propan-2-ylpentanoic acid

2-methoxycarbonyl-2-propan-2-ylpentanoic acid (PubChem CID 174500981) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-propan-2-ylpentanoic acid
PubChem CID174500981
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-methoxycarbonyl-2-propan-2-ylpentanoic acid
SMILESCCCC(C(=O)O)(C(=O)OC)C(C)C
InChIInChI=1S/C10H18O4/c1-5-6-10(7(2)3,8(11)12)9(13)14-4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyKJQPVOFBQWXACW-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
CID 175694660
1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
CID 118967880
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
disodium;2-propan-2-yl-2-propylpropanedioate
CID 139411756
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
CID 174968789
magnesium;hydride;2-nonyl-2-propan-2-ylpropanedioic acid
CID 174967661
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
2,2-diethoxy-3-methoxycarbonyl-3-silylhexanoic acid
CID 174618110
dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate
CID 21113532
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
methyl 2-propan-2-yl-2-silyldecanoate
CID 174849374

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-propan-2-ylpentanoic acid?
The IUPAC name of 2-methoxycarbonyl-2-propan-2-ylpentanoic acid (CID 174500981) is 2-methoxycarbonyl-2-propan-2-ylpentanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-propan-2-ylpentanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-propan-2-ylpentanoic acid is CCCC(C(=O)O)(C(=O)OC)C(C)C.
What is the InChIKey of 2-methoxycarbonyl-2-propan-2-ylpentanoic acid?
The InChIKey is KJQPVOFBQWXACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-6-10(7(2)3,8(11)12)9(13)14-4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-2-propan-2-ylpentanoic acid?
2-methoxycarbonyl-2-propan-2-ylpentanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 174500981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).