3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one

C22H38O4 — CID 54750923

IUPAC3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one
SMILESCCCCCCCC/C=C\CCCCCCC1=C(O)C(C)(OC)OC1=O
InChIInChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22(2,25-3)26-21(19)24/h11-12,23H,4-10,13-18H2,1-3H3/b12-11-
InChIKeyOIEZJKMVJYGTMT-QXMHVHEDSA-N
MW366.54 g/mol
LogP6.37
Rot. Bonds15

About 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one

3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one (PubChem CID 54750923) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one
PubChem CID54750923
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one
SMILESCCCCCCCC/C=C\CCCCCCC1=C(O)C(C)(OC)OC1=O
InChIInChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22(2,25-3)26-21(19)24/h11-12,23H,4-10,13-18H2,1-3H3/b12-11-
InChIKeyOIEZJKMVJYGTMT-QXMHVHEDSA-N
XLogP6.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one?
The IUPAC name of 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one (CID 54750923) is 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one.
What is the SMILES notation for 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one?
The canonical SMILES for 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one is CCCCCCCC/C=C\CCCCCCC1=C(O)C(C)(OC)OC1=O.
What is the InChIKey of 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one?
The InChIKey is OIEZJKMVJYGTMT-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22(2,25-3)26-21(19)24/h11-12,23H,4-10,13-18H2,1-3H3/b12-11-.
What are the key properties of 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one?
3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one has a molecular weight of 366.54 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one is sourced from PubChem (CID 54750923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).