3-methylbutyl hexanoate

C11H22O2 — CID 16617

IUPAC3-methylbutyl hexanoate
SMILESCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
InChIKeyXVSZRAWFCDHCBP-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds7

About 3-methylbutyl hexanoate

3-methylbutyl hexanoate (PubChem CID 16617) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-methylbutyl hexanoate.

Molecular Properties

Compound Name3-methylbutyl hexanoate
PubChem CID16617
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-methylbutyl hexanoate
SMILESCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
InChIKeyXVSZRAWFCDHCBP-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
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

Ethyl hexanoate
CID 31265
Bis(2-ethylhexyl) adipate
CID 7641
Hexyl isobutyrate
CID 16872
Hexyl butyrate
CID 17525
Pentyl Hexanoate
CID 10886
Diisobutyl Adipate
CID 8831
Butanoic acid, 3-methyl-, pentyl ester
CID 95978
Isobutyl hexanoate
CID 7775
Propyl hexanoate
CID 12293
Dipropyl Adipate
CID 7790
Butyl hexanoate
CID 12294
3-Methylbutyl octanoate
CID 16255

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl hexanoate?
The IUPAC name of 3-methylbutyl hexanoate (CID 16617) is 3-methylbutyl hexanoate.
What is the SMILES notation for 3-methylbutyl hexanoate?
The canonical SMILES for 3-methylbutyl hexanoate is CCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl hexanoate?
The InChIKey is XVSZRAWFCDHCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 3-methylbutyl hexanoate?
3-methylbutyl hexanoate has a molecular weight of 186.29 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl hexanoate is sourced from PubChem (CID 16617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).