heptan-2-yl 3-methylbutanoate

C12H24O2 — CID 57371062

IUPACheptan-2-yl 3-methylbutanoate
SMILESCCCCCC(C)OC(=O)CC(C)C
InChIInChI=1S/C12H24O2/c1-5-6-7-8-11(4)14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyWKYOJXDCBZERAY-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.54
Rot. Bonds7

About heptan-2-yl 3-methylbutanoate

heptan-2-yl 3-methylbutanoate (PubChem CID 57371062) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is heptan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Nameheptan-2-yl 3-methylbutanoate
PubChem CID57371062
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameheptan-2-yl 3-methylbutanoate
SMILESCCCCCC(C)OC(=O)CC(C)C
InChIInChI=1S/C12H24O2/c1-5-6-7-8-11(4)14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyWKYOJXDCBZERAY-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 3-methylbutanoate?
The IUPAC name of heptan-2-yl 3-methylbutanoate (CID 57371062) is heptan-2-yl 3-methylbutanoate.
What is the SMILES notation for heptan-2-yl 3-methylbutanoate?
The canonical SMILES for heptan-2-yl 3-methylbutanoate is CCCCCC(C)OC(=O)CC(C)C.
What is the InChIKey of heptan-2-yl 3-methylbutanoate?
The InChIKey is WKYOJXDCBZERAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-6-7-8-11(4)14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of heptan-2-yl 3-methylbutanoate?
heptan-2-yl 3-methylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 3-methylbutanoate is sourced from PubChem (CID 57371062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).