1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene

C20H32 — CID 71295764

IUPAC1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESCCC(C)CC/C=C(C)/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h9,11-14,16H,7-8,10,15H2,1-6H3/b14-13+,17-11+
InChIKeyPDCYRPAVZNGNDZ-CCVNZHGESA-N
MW272.48 g/mol
LogP6.62
Rot. Bonds6

About 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene

1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene (PubChem CID 71295764) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene
PubChem CID71295764
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESCCC(C)CC/C=C(C)/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h9,11-14,16H,7-8,10,15H2,1-6H3/b14-13+,17-11+
InChIKeyPDCYRPAVZNGNDZ-CCVNZHGESA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene (CID 71295764) is 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene is CCC(C)CC/C=C(C)/C=C/C1=C(C)C=CCC1(C)C.
What is the InChIKey of 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The InChIKey is PDCYRPAVZNGNDZ-CCVNZHGESA-N. The full InChI is InChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h9,11-14,16H,7-8,10,15H2,1-6H3/b14-13+,17-11+.
What are the key properties of 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene has a molecular weight of 272.48 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-3,7-dimethylnona-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 71295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).