2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene

C29H42O2 — CID 57165899

IUPAC2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene
SMILESCCOC(OCC)C(C)=CC#CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C29H42O2/c1-9-30-28(31-10-2)26(6)18-12-11-15-23(3)16-13-17-24(4)20-21-27-25(5)19-14-22-29(27,7)8/h13,15-18,20-21,28H,9-10,14,19,22H2,1-8H3
InChIKeyDDQWVXPXXCLMDB-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.87
Rot. Bonds9

About 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene

2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene (PubChem CID 57165899) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene
PubChem CID57165899
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene
SMILESCCOC(OCC)C(C)=CC#CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C29H42O2/c1-9-30-28(31-10-2)26(6)18-12-11-15-23(3)16-13-17-24(4)20-21-27-25(5)19-14-22-29(27,7)8/h13,15-18,20-21,28H,9-10,14,19,22H2,1-8H3
InChIKeyDDQWVXPXXCLMDB-UHFFFAOYSA-N
XLogP7.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene (CID 57165899) is 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene is CCOC(OCC)C(C)=CC#CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene?
The InChIKey is DDQWVXPXXCLMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2/c1-9-30-28(31-10-2)26(6)18-12-11-15-23(3)16-13-17-24(4)20-21-27-25(5)19-14-22-29(27,7)8/h13,15-18,20-21,28H,9-10,14,19,22H2,1-8H3.
What are the key properties of 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene?
2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene has a molecular weight of 422.65 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,13-diethoxy-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 57165899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).