1-carboxyoxyethyl 2-methylpentanoate

C9H16O5 — CID 153400834

IUPAC1-carboxyoxyethyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC(C)OC(=O)O
InChIInChI=1S/C9H16O5/c1-4-5-6(2)8(10)13-7(3)14-9(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyRAAQFUQHJMBPEH-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.01
Rot. Bonds5

About 1-carboxyoxyethyl 2-methylpentanoate

1-carboxyoxyethyl 2-methylpentanoate (PubChem CID 153400834) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-carboxyoxyethyl 2-methylpentanoate.

Molecular Properties

Compound Name1-carboxyoxyethyl 2-methylpentanoate
PubChem CID153400834
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1-carboxyoxyethyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC(C)OC(=O)O
InChIInChI=1S/C9H16O5/c1-4-5-6(2)8(10)13-7(3)14-9(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyRAAQFUQHJMBPEH-UHFFFAOYSA-N
XLogP2.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-carboxyoxyethyl 2-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
CID 159174397
CID 159174397
(6S)-4,6-dimethylnonan-5-one
CID 177467625
(3S)-3-methyl-2-oxohexanamide
CID 145466724
3-methylhexan-2-yl 2-methylbutanoate
CID 129131551
(iodoamino)methyl 2-methylpentanoate
CID 170254350
3-methylbutanoyl 2-methylpentaneperoxoate
CID 155389709
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 41092480
2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449

Frequently Asked Questions

What is the IUPAC name of 1-carboxyoxyethyl 2-methylpentanoate?
The IUPAC name of 1-carboxyoxyethyl 2-methylpentanoate (CID 153400834) is 1-carboxyoxyethyl 2-methylpentanoate.
What is the SMILES notation for 1-carboxyoxyethyl 2-methylpentanoate?
The canonical SMILES for 1-carboxyoxyethyl 2-methylpentanoate is CCCC(C)C(=O)OC(C)OC(=O)O.
What is the InChIKey of 1-carboxyoxyethyl 2-methylpentanoate?
The InChIKey is RAAQFUQHJMBPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-5-6(2)8(10)13-7(3)14-9(11)12/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 1-carboxyoxyethyl 2-methylpentanoate?
1-carboxyoxyethyl 2-methylpentanoate has a molecular weight of 204.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyoxyethyl 2-methylpentanoate is sourced from PubChem (CID 153400834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).