propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate

C18H34O3 — CID 142729998

IUPACpropan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
SMILESCCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C18H34O3/c1-8-9-17(19)15(10-12(2)3)16(11-13(4)5)18(20)21-14(6)7/h12-16H,8-11H2,1-7H3
InChIKeyUJZQAILWBYXNCC-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.63
Rot. Bonds10

About propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate

propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate (PubChem CID 142729998) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate.

Molecular Properties

Compound Namepropan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
PubChem CID142729998
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Namepropan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
SMILESCCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C18H34O3/c1-8-9-17(19)15(10-12(2)3)16(11-13(4)5)18(20)21-14(6)7/h12-16H,8-11H2,1-7H3
InChIKeyUJZQAILWBYXNCC-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate 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

ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142729958
methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142730002
propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
CID 142729978
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
5-ethyl-7-methyloctan-4-one
CID 139477338
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
propan-2-yl 2-butanoyltetradecanoate
CID 118356607
3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate
CID 177343797
methyl 2,3-diethyl-4-oxoheptanoate
CID 142729976
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
2,5-dimethylhexan-3-yl butanoate
CID 166735096
propan-2-yl 2-(ethoxymethyl)-3-methylpentanoate
CID 139783105

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate?
The IUPAC name of propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate (CID 142729998) is propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate.
What is the SMILES notation for propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate?
The canonical SMILES for propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate is CCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate?
The InChIKey is UJZQAILWBYXNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-8-9-17(19)15(10-12(2)3)16(11-13(4)5)18(20)21-14(6)7/h12-16H,8-11H2,1-7H3.
What are the key properties of propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate?
propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate has a molecular weight of 298.47 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate is sourced from PubChem (CID 142729998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).