hept-2-enyl butanoate

C11H20O2 — CID 170848928

IUPAChept-2-enyl butanoate
SMILESCCCCC=CCOC(=O)CCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUXMKBFYCIXXEBL-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds7

About hept-2-enyl butanoate

hept-2-enyl butanoate (PubChem CID 170848928) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hept-2-enyl butanoate.

Molecular Properties

Compound Namehept-2-enyl butanoate
PubChem CID170848928
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehept-2-enyl butanoate
SMILESCCCCC=CCOC(=O)CCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUXMKBFYCIXXEBL-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hept-2-enyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Geranyl Acetate
CID 1549026
Gefarnate
CID 5282182
2-Hexenyl acetate, (2E)-
CID 2733294
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
2-Hexenyl hexanoate, (2E)-
CID 5352973
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991

Frequently Asked Questions

What is the IUPAC name of hept-2-enyl butanoate?
The IUPAC name of hept-2-enyl butanoate (CID 170848928) is hept-2-enyl butanoate.
What is the SMILES notation for hept-2-enyl butanoate?
The canonical SMILES for hept-2-enyl butanoate is CCCCC=CCOC(=O)CCC.
What is the InChIKey of hept-2-enyl butanoate?
The InChIKey is UXMKBFYCIXXEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of hept-2-enyl butanoate?
hept-2-enyl butanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-enyl butanoate is sourced from PubChem (CID 170848928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).