methane;methyl 3-methylpentanoate

C9H22O2 — CID 160534484

IUPACmethane;methyl 3-methylpentanoate
SMILESC.C.CCC(C)CC(=O)OC
InChIInChI=1S/C7H14O2.2CH4/c1-4-6(2)5-7(8)9-3;;/h6H,4-5H2,1-3H3;2*1H4
InChIKeyQVYWNFAFQBBFCR-UHFFFAOYSA-N
MW162.27 g/mol
LogP2.87
Rot. Bonds3

About methane;methyl 3-methylpentanoate

methane;methyl 3-methylpentanoate (PubChem CID 160534484) has the molecular formula C9H22O2 and a molecular weight of 162.27 g/mol. Its IUPAC name is methane;methyl 3-methylpentanoate.

Molecular Properties

Compound Namemethane;methyl 3-methylpentanoate
PubChem CID160534484
Molecular FormulaC9H22O2
Molecular Weight162.27 g/mol
Exact Mass162.16
IUPAC Namemethane;methyl 3-methylpentanoate
SMILESC.C.CCC(C)CC(=O)OC
InChIInChI=1S/C7H14O2.2CH4/c1-4-6(2)5-7(8)9-3;;/h6H,4-5H2,1-3H3;2*1H4
InChIKeyQVYWNFAFQBBFCR-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Butanoic acid, 3-methyl-, pentyl ester
CID 95978
Ethyl 4-methylpentanoate
CID 117477
Methyl 2-methylpentanoate
CID 519890
Ethyl 2-methylpentanoate
CID 62902
Pentyl 2-methylbutyrate
CID 107059
Methyl 4-methylvalerate
CID 17008
Isoamyl valerate
CID 74901
Methyl 2-ethylhexanoate
CID 102491
Ethyl 2-ethylbutyrate
CID 76326
Ethyl 3-methylpentanoate
CID 560255
Isobutyl valerate
CID 66356
2-Methylbutyl pentanoate
CID 521666

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-methylpentanoate?
The IUPAC name of methane;methyl 3-methylpentanoate (CID 160534484) is methane;methyl 3-methylpentanoate.
What is the SMILES notation for methane;methyl 3-methylpentanoate?
The canonical SMILES for methane;methyl 3-methylpentanoate is C.C.CCC(C)CC(=O)OC.
What is the InChIKey of methane;methyl 3-methylpentanoate?
The InChIKey is QVYWNFAFQBBFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2CH4/c1-4-6(2)5-7(8)9-3;;/h6H,4-5H2,1-3H3;2*1H4.
What are the key properties of methane;methyl 3-methylpentanoate?
methane;methyl 3-methylpentanoate has a molecular weight of 162.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-methylpentanoate is sourced from PubChem (CID 160534484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).