heptyl 2-methylbutanoate

C12H24O2 — CID 546235

IUPACheptyl 2-methylbutanoate
SMILESCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3
InChIKeyCSFWIAGTSVOEOD-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.55
Rot. Bonds8

About heptyl 2-methylbutanoate

heptyl 2-methylbutanoate (PubChem CID 546235) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is heptyl 2-methylbutanoate.

Molecular Properties

Compound Nameheptyl 2-methylbutanoate
PubChem CID546235
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameheptyl 2-methylbutanoate
SMILESCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3
InChIKeyCSFWIAGTSVOEOD-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.55
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

2-Ethylhexyl Acetate
CID 7635
Hexyl isobutyrate
CID 16872
Heptyl butyrate
CID 62592
Hexyl butyrate
CID 17525
Octyl butyrate
CID 61030
Octyl propionate
CID 61096
Heptyl acetate
CID 8159
Butanoic acid, 3-methyl-, pentyl ester
CID 95978
Isobutyl hexanoate
CID 7775
3-Methylbutyl octanoate
CID 16255
Isoamyl hexanoate
CID 16617
Hexyl 2-methylbutyrate
CID 24838

Frequently Asked Questions

What is the IUPAC name of heptyl 2-methylbutanoate?
The IUPAC name of heptyl 2-methylbutanoate (CID 546235) is heptyl 2-methylbutanoate.
What is the SMILES notation for heptyl 2-methylbutanoate?
The canonical SMILES for heptyl 2-methylbutanoate is CCCCCCCOC(=O)C(C)CC.
What is the InChIKey of heptyl 2-methylbutanoate?
The InChIKey is CSFWIAGTSVOEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3.
What are the key properties of heptyl 2-methylbutanoate?
heptyl 2-methylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-methylbutanoate is sourced from PubChem (CID 546235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).