butyl 3-methylbutanoate

C9H18O2 — CID 7981

IUPACbutyl 3-methylbutanoate
SMILESCCCCOC(=O)CC(C)C
InChIInChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyAYWJSCLAAPJZEF-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.38
Rot. Bonds5

About butyl 3-methylbutanoate

butyl 3-methylbutanoate (PubChem CID 7981) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is butyl 3-methylbutanoate.

Molecular Properties

Compound Namebutyl 3-methylbutanoate
PubChem CID7981
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namebutyl 3-methylbutanoate
SMILESCCCCOC(=O)CC(C)C
InChIInChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyAYWJSCLAAPJZEF-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Isoamyl Acetate
CID 31276
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Ethyl isovalerate
CID 7945
2-Methylbutyl Acetate
CID 12209
Isobutyl isobutyrate
CID 7351
Isoamyl propionate
CID 7772
Butyl butyrate
CID 7983
Isobutyl butyrate
CID 10885
Methyl 2-methylbutyrate
CID 13357
2-Methylbutyl isovalerate
CID 62445
Butyl isobutyrate
CID 7353

Frequently Asked Questions

What is the IUPAC name of butyl 3-methylbutanoate?
The IUPAC name of butyl 3-methylbutanoate (CID 7981) is butyl 3-methylbutanoate.
What is the SMILES notation for butyl 3-methylbutanoate?
The canonical SMILES for butyl 3-methylbutanoate is CCCCOC(=O)CC(C)C.
What is the InChIKey of butyl 3-methylbutanoate?
The InChIKey is AYWJSCLAAPJZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of butyl 3-methylbutanoate?
butyl 3-methylbutanoate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylbutanoate is sourced from PubChem (CID 7981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).