propyl oct-7-enoate

C11H20O2 — CID 22323390

IUPACpropyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3H,1,4-10H2,2H3
InChIKeyKJBRZWADVLEUIE-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds8

About propyl oct-7-enoate

propyl oct-7-enoate (PubChem CID 22323390) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is propyl oct-7-enoate.

Molecular Properties

Compound Namepropyl oct-7-enoate
PubChem CID22323390
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepropyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3H,1,4-10H2,2H3
InChIKeyKJBRZWADVLEUIE-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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'}

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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Allyl nonanoate
CID 61410
Allyl octanoate
CID 20219
Ethyl linolenate
CID 5367460
Allyl Heptanoate
CID 8878
Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Methyl 10-undecenoate
CID 8138
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
Allyl 10-undecenoate
CID 61412
Isoambrettolide, (Z)-
CID 5355293

Frequently Asked Questions

What is the IUPAC name of propyl oct-7-enoate?
The IUPAC name of propyl oct-7-enoate (CID 22323390) is propyl oct-7-enoate.
What is the SMILES notation for propyl oct-7-enoate?
The canonical SMILES for propyl oct-7-enoate is C=CCCCCCC(=O)OCCC.
What is the InChIKey of propyl oct-7-enoate?
The InChIKey is KJBRZWADVLEUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3H,1,4-10H2,2H3.
What are the key properties of propyl oct-7-enoate?
propyl oct-7-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl oct-7-enoate is sourced from PubChem (CID 22323390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).