3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one

C21H34O2 — CID 102427199

IUPAC3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one
SMILESC=C1C=C(CCCCCCC/C=C\CCCCCCC)C(=O)O1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h9-10,18H,2-8,11-17H2,1H3/b10-9-
InChIKeyLLRFLQVGEQFSIH-KTKRTIGZSA-N
MW318.50 g/mol
LogP6.63
Rot. Bonds14

About 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one

3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one (PubChem CID 102427199) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one
PubChem CID102427199
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one
SMILESC=C1C=C(CCCCCCC/C=C\CCCCCCC)C(=O)O1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h9-10,18H,2-8,11-17H2,1H3/b10-9-
InChIKeyLLRFLQVGEQFSIH-KTKRTIGZSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.63
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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one?
The IUPAC name of 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one (CID 102427199) is 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one is C=C1C=C(CCCCCCC/C=C\CCCCCCC)C(=O)O1.
What is the InChIKey of 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one?
The InChIKey is LLRFLQVGEQFSIH-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h9-10,18H,2-8,11-17H2,1H3/b10-9-.
What are the key properties of 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one?
3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one has a molecular weight of 318.50 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one is sourced from PubChem (CID 102427199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).