2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene

C30H50O2 — CID 54466345

IUPAC2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
SMILESCCCCCOC(C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCCCC
InChIInChI=1S/C30H50O2/c1-8-10-12-22-31-29(32-23-13-11-9-2)24-26(4)17-14-16-25(3)19-20-28-27(5)18-15-21-30(28,6)7/h14,16-17,19-20,24,29H,8-13,15,18,21-23H2,1-7H3
InChIKeyXFDBUVYNQGIXAR-UHFFFAOYSA-N
MW442.73 g/mol
LogP9.26
Rot. Bonds15

About 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene

2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene (PubChem CID 54466345) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
PubChem CID54466345
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
SMILESCCCCCOC(C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCCCC
InChIInChI=1S/C30H50O2/c1-8-10-12-22-31-29(32-23-13-11-9-2)24-26(4)17-14-16-25(3)19-20-28-27(5)18-15-21-30(28,6)7/h14,16-17,19-20,24,29H,8-13,15,18,21-23H2,1-7H3
InChIKeyXFDBUVYNQGIXAR-UHFFFAOYSA-N
XLogP9.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene (CID 54466345) is 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene is CCCCCOC(C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCCCC.
What is the InChIKey of 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The InChIKey is XFDBUVYNQGIXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-8-10-12-22-31-29(32-23-13-11-9-2)24-26(4)17-14-16-25(3)19-20-28-27(5)18-15-21-30(28,6)7/h14,16-17,19-20,24,29H,8-13,15,18,21-23H2,1-7H3.
What are the key properties of 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene has a molecular weight of 442.73 g/mol, XLogP of 9.26, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-9,9-dipentoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 54466345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).