1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene

C20H30 — CID 139592072

IUPAC1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESC=CC(C)C/C=C/C(C)=C/CC1=C(C)C=CCC1(C)C
InChIInChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-9,11-13,16H,1,10,14-15H2,2-6H3/b11-8+,17-13+
InChIKeyQZROTTLXRAUPFT-LQQMTZPVSA-N
MW270.46 g/mol
LogP6.39
Rot. Bonds6

About 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene

1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene (PubChem CID 139592072) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
PubChem CID139592072
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESC=CC(C)C/C=C/C(C)=C/CC1=C(C)C=CCC1(C)C
InChIInChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-9,11-13,16H,1,10,14-15H2,2-6H3/b11-8+,17-13+
InChIKeyQZROTTLXRAUPFT-LQQMTZPVSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene (CID 139592072) is 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene is C=CC(C)C/C=C/C(C)=C/CC1=C(C)C=CCC1(C)C.
What is the InChIKey of 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The InChIKey is QZROTTLXRAUPFT-LQQMTZPVSA-N. The full InChI is InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-9,11-13,16H,1,10,14-15H2,2-6H3/b11-8+,17-13+.
What are the key properties of 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene has a molecular weight of 270.46 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-3,7-dimethylnona-2,4,8-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 139592072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).