(Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione

C23H38O2 — CID 164595219

IUPAC(Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione
SMILESC=C/C(CCCC(C)(C)C(C)=O)=C(\C=C/C)CCCC(C)(C)C(C)=O
InChIInChI=1S/C23H38O2/c1-9-13-21(15-12-17-23(7,8)19(4)25)20(10-2)14-11-16-22(5,6)18(3)24/h9-10,13H,2,11-12,14-17H2,1,3-8H3/b13-9-,21-20-
InChIKeyDHJSUFHXQQAKKA-RWJRDFFHSA-N
MW346.56 g/mol
LogP6.62
Rot. Bonds12

About (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione

(Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione (PubChem CID 164595219) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione.

Molecular Properties

Compound Name(Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione
PubChem CID164595219
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione
SMILESC=C/C(CCCC(C)(C)C(C)=O)=C(\C=C/C)CCCC(C)(C)C(C)=O
InChIInChI=1S/C23H38O2/c1-9-13-21(15-12-17-23(7,8)19(4)25)20(10-2)14-11-16-22(5,6)18(3)24/h9-10,13H,2,11-12,14-17H2,1,3-8H3/b13-9-,21-20-
InChIKeyDHJSUFHXQQAKKA-RWJRDFFHSA-N
XLogP6.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.62
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 (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione?
The IUPAC name of (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione (CID 164595219) is (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione.
What is the SMILES notation for (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione?
The canonical SMILES for (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione is C=C/C(CCCC(C)(C)C(C)=O)=C(\C=C/C)CCCC(C)(C)C(C)=O.
What is the InChIKey of (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione?
The InChIKey is DHJSUFHXQQAKKA-RWJRDFFHSA-N. The full InChI is InChI=1S/C23H38O2/c1-9-13-21(15-12-17-23(7,8)19(4)25)20(10-2)14-11-16-22(5,6)18(3)24/h9-10,13H,2,11-12,14-17H2,1,3-8H3/b13-9-,21-20-.
What are the key properties of (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione?
(Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione has a molecular weight of 346.56 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione is sourced from PubChem (CID 164595219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).