hex-3-enyl 2-oxocyclopentadecane-1-carboxylate

C22H38O3 — CID 54362657

IUPAChex-3-enyl 2-oxocyclopentadecane-1-carboxylate
SMILESCCC=CCCOC(=O)C1CCCCCCCCCCCCCC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-16-19-25-22(24)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21(20)23/h3-4,20H,2,5-19H2,1H3
InChIKeyUNOSJOUWRQPWGH-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.16
Rot. Bonds5

About hex-3-enyl 2-oxocyclopentadecane-1-carboxylate

hex-3-enyl 2-oxocyclopentadecane-1-carboxylate (PubChem CID 54362657) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is hex-3-enyl 2-oxocyclopentadecane-1-carboxylate.

Molecular Properties

Compound Namehex-3-enyl 2-oxocyclopentadecane-1-carboxylate
PubChem CID54362657
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Namehex-3-enyl 2-oxocyclopentadecane-1-carboxylate
SMILESCCC=CCCOC(=O)C1CCCCCCCCCCCCCC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-16-19-25-22(24)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21(20)23/h3-4,20H,2,5-19H2,1H3
InChIKeyUNOSJOUWRQPWGH-UHFFFAOYSA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 2-oxocyclopentadecane-1-carboxylate?
The IUPAC name of hex-3-enyl 2-oxocyclopentadecane-1-carboxylate (CID 54362657) is hex-3-enyl 2-oxocyclopentadecane-1-carboxylate.
What is the SMILES notation for hex-3-enyl 2-oxocyclopentadecane-1-carboxylate?
The canonical SMILES for hex-3-enyl 2-oxocyclopentadecane-1-carboxylate is CCC=CCCOC(=O)C1CCCCCCCCCCCCCC1=O.
What is the InChIKey of hex-3-enyl 2-oxocyclopentadecane-1-carboxylate?
The InChIKey is UNOSJOUWRQPWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-16-19-25-22(24)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21(20)23/h3-4,20H,2,5-19H2,1H3.
What are the key properties of hex-3-enyl 2-oxocyclopentadecane-1-carboxylate?
hex-3-enyl 2-oxocyclopentadecane-1-carboxylate has a molecular weight of 350.54 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 2-oxocyclopentadecane-1-carboxylate is sourced from PubChem (CID 54362657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).