butyl heptanoate

C11H22O2 — CID 21596

IUPACbutyl heptanoate
SMILESCCCCCCC(=O)OCCCC
InChIInChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
InChIKeyYPQSPODHFDGVAC-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.30
Rot. Bonds8

About butyl heptanoate

butyl heptanoate (PubChem CID 21596) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is butyl heptanoate.

Molecular Properties

Compound Namebutyl heptanoate
PubChem CID21596
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namebutyl heptanoate
SMILESCCCCCCC(=O)OCCCC
InChIInChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
InChIKeyYPQSPODHFDGVAC-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.30
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 butyl heptanoate?
The IUPAC name of butyl heptanoate (CID 21596) is butyl heptanoate.
What is the SMILES notation for butyl heptanoate?
The canonical SMILES for butyl heptanoate is CCCCCCC(=O)OCCCC.
What is the InChIKey of butyl heptanoate?
The InChIKey is YPQSPODHFDGVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3.
What are the key properties of butyl heptanoate?
butyl heptanoate has a molecular weight of 186.29 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl heptanoate is sourced from PubChem (CID 21596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).