3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid

C11H20O4 — CID 118404303

IUPAC3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
SMILESCOC(=O)C(C(C)C)C(C(=O)O)C(C)C
InChIInChI=1S/C11H20O4/c1-6(2)8(10(12)13)9(7(3)4)11(14)15-5/h6-9H,1-5H3,(H,12,13)
InChIKeyMQALJBDJHVOFQV-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.79
Rot. Bonds5

About 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid

3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid (PubChem CID 118404303) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
PubChem CID118404303
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
SMILESCOC(=O)C(C(C)C)C(C(=O)O)C(C)C
InChIInChI=1S/C11H20O4/c1-6(2)8(10(12)13)9(7(3)4)11(14)15-5/h6-9H,1-5H3,(H,12,13)
InChIKeyMQALJBDJHVOFQV-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
(2R,3R)-3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid
CID 162867940
(2R,3S)-2,3-di(propan-2-yl)butanedioic acid
CID 95004211
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
methyl 4-oxo-2,3-di(propan-2-yl)octanoate
CID 142729967
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
methyl (2R,3S)-3-(methoxycarbonylamino)-4-methyl-2-propan-2-ylpentanoate
CID 10634108
(2S,3S)-2-hydrazinyl-3-propan-2-ylbutanedioic acid
CID 15275461
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
acetic acid;alumane;3-methyl-2-propan-2-ylbutanoic acid
CID 175060887

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid?
The IUPAC name of 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid (CID 118404303) is 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid?
The canonical SMILES for 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid is COC(=O)C(C(C)C)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid?
The InChIKey is MQALJBDJHVOFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-6(2)8(10(12)13)9(7(3)4)11(14)15-5/h6-9H,1-5H3,(H,12,13).
What are the key properties of 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid?
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 118404303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).