(2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one

C20H26O3 — CID 138643983

IUPAC(2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one
SMILESC=C/C=C\C(=C/C=C)C(OC)(OC)C(=O)C(/C=C\C)=C/C=C\C
InChIInChI=1S/C20H26O3/c1-7-11-15-17(13-9-3)19(21)20(22-5,23-6)18(14-10-4)16-12-8-2/h7-16H,2,4H2,1,3,5-6H3/b11-7-,13-9-,16-12-,17-15+,18-14+
InChIKeyWFNYIDVZTWARGU-MIHQQVGISA-N
MW314.43 g/mol
LogP4.48
Rot. Bonds10

About (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one

(2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one (PubChem CID 138643983) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one.

Molecular Properties

Compound Name(2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one
PubChem CID138643983
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one
SMILESC=C/C=C\C(=C/C=C)C(OC)(OC)C(=O)C(/C=C\C)=C/C=C\C
InChIInChI=1S/C20H26O3/c1-7-11-15-17(13-9-3)19(21)20(22-5,23-6)18(14-10-4)16-12-8-2/h7-16H,2,4H2,1,3,5-6H3/b11-7-,13-9-,16-12-,17-15+,18-14+
InChIKeyWFNYIDVZTWARGU-MIHQQVGISA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one?
The IUPAC name of (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one (CID 138643983) is (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one.
What is the SMILES notation for (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one?
The canonical SMILES for (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one is C=C/C=C\C(=C/C=C)C(OC)(OC)C(=O)C(/C=C\C)=C/C=C\C.
What is the InChIKey of (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one?
The InChIKey is WFNYIDVZTWARGU-MIHQQVGISA-N. The full InChI is InChI=1S/C20H26O3/c1-7-11-15-17(13-9-3)19(21)20(22-5,23-6)18(14-10-4)16-12-8-2/h7-16H,2,4H2,1,3,5-6H3/b11-7-,13-9-,16-12-,17-15+,18-14+.
What are the key properties of (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one?
(2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one has a molecular weight of 314.43 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one is sourced from PubChem (CID 138643983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).