(3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

C21H28O2 — CID 145218639

IUPAC(3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESCCC/C=C\C=C/C1=C/C(C)C(=O)C/C=C\C=C/COC\C=C/1
InChIInChI=1S/C21H28O2/c1-3-4-5-6-9-13-20-14-12-17-23-16-11-8-7-10-15-21(22)19(2)18-20/h5-14,18-19H,3-4,15-17H2,1-2H3/b6-5-,10-7-,11-8-,13-9-,14-12-,20-18-
InChIKeyIGVZEFBYUWQZBK-SPXSIJGXSA-N
MW312.45 g/mol
LogP5.12
Rot. Bonds4

About (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

(3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (PubChem CID 145218639) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.

Molecular Properties

Compound Name(3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
PubChem CID145218639
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESCCC/C=C\C=C/C1=C/C(C)C(=O)C/C=C\C=C/COC\C=C/1
InChIInChI=1S/C21H28O2/c1-3-4-5-6-9-13-20-14-12-17-23-16-11-8-7-10-15-21(22)19(2)18-20/h5-14,18-19H,3-4,15-17H2,1-2H3/b6-5-,10-7-,11-8-,13-9-,14-12-,20-18-
InChIKeyIGVZEFBYUWQZBK-SPXSIJGXSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The IUPAC name of (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (CID 145218639) is (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.
What is the SMILES notation for (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The canonical SMILES for (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is CCC/C=C\C=C/C1=C/C(C)C(=O)C/C=C\C=C/COC\C=C/1.
What is the InChIKey of (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The InChIKey is IGVZEFBYUWQZBK-SPXSIJGXSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-4-5-6-9-13-20-14-12-17-23-16-11-8-7-10-15-21(22)19(2)18-20/h5-14,18-19H,3-4,15-17H2,1-2H3/b6-5-,10-7-,11-8-,13-9-,14-12-,20-18-.
What are the key properties of (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
(3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one has a molecular weight of 312.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,10Z,12Z)-5-[(1Z,3Z)-hepta-1,3-dienyl]-7-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is sourced from PubChem (CID 145218639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).