hept-1-enyl propanoate

C10H18O2 — CID 15502190

IUPAChept-1-enyl propanoate
SMILESCCCCCC=COC(=O)CC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-9-12-10(11)4-2/h8-9H,3-7H2,1-2H3
InChIKeyCFIDEAKCPKJIOP-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.03
Rot. Bonds6

About hept-1-enyl propanoate

hept-1-enyl propanoate (PubChem CID 15502190) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is hept-1-enyl propanoate.

Molecular Properties

Compound Namehept-1-enyl propanoate
PubChem CID15502190
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namehept-1-enyl propanoate
SMILESCCCCCC=COC(=O)CC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-9-12-10(11)4-2/h8-9H,3-7H2,1-2H3
InChIKeyCFIDEAKCPKJIOP-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hept-1-enyl propanoate?
The IUPAC name of hept-1-enyl propanoate (CID 15502190) is hept-1-enyl propanoate.
What is the SMILES notation for hept-1-enyl propanoate?
The canonical SMILES for hept-1-enyl propanoate is CCCCCC=COC(=O)CC.
What is the InChIKey of hept-1-enyl propanoate?
The InChIKey is CFIDEAKCPKJIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-8-9-12-10(11)4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of hept-1-enyl propanoate?
hept-1-enyl propanoate has a molecular weight of 170.25 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-enyl propanoate is sourced from PubChem (CID 15502190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).