propan-2-yl 4-methylpentanoate

C9H18O2 — CID 527990

IUPACpropan-2-yl 4-methylpentanoate
SMILESCC(C)CCC(=O)OC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-6-9(10)11-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeySVIJAVIDKRORLN-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.37
Rot. Bonds4

About propan-2-yl 4-methylpentanoate

propan-2-yl 4-methylpentanoate (PubChem CID 527990) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is propan-2-yl 4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methylpentanoate
PubChem CID527990
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namepropan-2-yl 4-methylpentanoate
SMILESCC(C)CCC(=O)OC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-6-9(10)11-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeySVIJAVIDKRORLN-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylpentanoate?
The IUPAC name of propan-2-yl 4-methylpentanoate (CID 527990) is propan-2-yl 4-methylpentanoate.
What is the SMILES notation for propan-2-yl 4-methylpentanoate?
The canonical SMILES for propan-2-yl 4-methylpentanoate is CC(C)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methylpentanoate?
The InChIKey is SVIJAVIDKRORLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)5-6-9(10)11-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 4-methylpentanoate?
propan-2-yl 4-methylpentanoate has a molecular weight of 158.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylpentanoate is sourced from PubChem (CID 527990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).