1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane

C23H34 — CID 145389337

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane
SMILESC=C/C=C(\C=C)C1(C)CCCC(C)(C(/C=C\C(C)C=C)=C/C)C1
InChIInChI=1S/C23H34/c1-8-13-20(10-3)22(6)16-12-17-23(7,18-22)21(11-4)15-14-19(5)9-2/h8-11,13-15,19H,1-3,12,16-18H2,4-7H3/b15-14-,20-13+,21-11+
InChIKeyGNEXPOHVBLIPHK-FEGUJEJJSA-N
MW310.53 g/mol
LogP7.20
Rot. Bonds7

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane

1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane (PubChem CID 145389337) has the molecular formula C23H34 and a molecular weight of 310.53 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane
PubChem CID145389337
Molecular FormulaC23H34
Molecular Weight310.53 g/mol
Exact Mass310.27
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane
SMILESC=C/C=C(\C=C)C1(C)CCCC(C)(C(/C=C\C(C)C=C)=C/C)C1
InChIInChI=1S/C23H34/c1-8-13-20(10-3)22(6)16-12-17-23(7,18-22)21(11-4)15-14-19(5)9-2/h8-11,13-15,19H,1-3,12,16-18H2,4-7H3/b15-14-,20-13+,21-11+
InChIKeyGNEXPOHVBLIPHK-FEGUJEJJSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 57.20
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'}

Analyze 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane with MolForge

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Related Compounds

1-[(3E)-hexa-1,3,5-trien-3-yl]cyclobutan-1-amine
CID 168970776
(3S,4E)-3-methylhexa-1,4-diene
CID 173019569
3,6-dimethylocta-1,4,6-triene
CID 90763944
(3E,6E)-4,5-dimethylocta-1,3,6-triene
CID 12533133
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one
CID 15130498
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
CID 130335871
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 143493874
4-methyl-4-penta-2,4-dien-2-ylpiperidine
CID 123383540
1-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,3-dimethyl-2-[(Z)-prop-1-enyl]cyclopentene
CID 145407369
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 143443266
(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol
CID 142266380

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane (CID 145389337) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane is C=C/C=C(\C=C)C1(C)CCCC(C)(C(/C=C\C(C)C=C)=C/C)C1.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane?
The InChIKey is GNEXPOHVBLIPHK-FEGUJEJJSA-N. The full InChI is InChI=1S/C23H34/c1-8-13-20(10-3)22(6)16-12-17-23(7,18-22)21(11-4)15-14-19(5)9-2/h8-11,13-15,19H,1-3,12,16-18H2,4-7H3/b15-14-,20-13+,21-11+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane?
1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane has a molecular weight of 310.53 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethyl-3-[(2E,4Z)-6-methylocta-2,4,7-trien-3-yl]cyclohexane is sourced from PubChem (CID 145389337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).