3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione

C21H34O3 — CID 10314856

IUPAC3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(2)20(22)24-21(19)23/h10-11H,3-9,12-17H2,1-2H3/b11-10-
InChIKeyGKEHXKQBMVJVBA-KHPPLWFESA-N
MW334.50 g/mol
LogP6.03
Rot. Bonds14

About 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione

3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione (PubChem CID 10314856) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione
PubChem CID10314856
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(2)20(22)24-21(19)23/h10-11H,3-9,12-17H2,1-2H3/b11-10-
InChIKeyGKEHXKQBMVJVBA-KHPPLWFESA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.03
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 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione?
The IUPAC name of 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione (CID 10314856) is 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione.
What is the SMILES notation for 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione?
The canonical SMILES for 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione is CCCCCCCC/C=C\CCCCCCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione?
The InChIKey is GKEHXKQBMVJVBA-KHPPLWFESA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(2)20(22)24-21(19)23/h10-11H,3-9,12-17H2,1-2H3/b11-10-.
What are the key properties of 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione?
3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione has a molecular weight of 334.50 g/mol, XLogP of 6.03, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione is sourced from PubChem (CID 10314856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).