1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane

C23H32 — CID 163691247

IUPAC1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane
SMILESC=CC(=C)/C(C)=C/C(=C)C1CCC(C(/C=C\C(=C)C)=C/C)CC1
InChIInChI=1S/C23H32/c1-8-18(5)19(6)16-20(7)22-12-14-23(15-13-22)21(9-2)11-10-17(3)4/h8-11,16,22-23H,1,3,5,7,12-15H2,2,4,6H3/b11-10-,19-16+,21-9+
InChIKeyJTDFFKLQKGJQNX-RJTUVDCZSA-N
MW308.51 g/mol
LogP7.12
Rot. Bonds7

About 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane

1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane (PubChem CID 163691247) has the molecular formula C23H32 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane.

Molecular Properties

Compound Name1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane
PubChem CID163691247
Molecular FormulaC23H32
Molecular Weight308.51 g/mol
Exact Mass308.25
IUPAC Name1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane
SMILESC=CC(=C)/C(C)=C/C(=C)C1CCC(C(/C=C\C(=C)C)=C/C)CC1
InChIInChI=1S/C23H32/c1-8-18(5)19(6)16-20(7)22-12-14-23(15-13-22)21(9-2)11-10-17(3)4/h8-11,16,22-23H,1,3,5,7,12-15H2,2,4,6H3/b11-10-,19-16+,21-9+
InChIKeyJTDFFKLQKGJQNX-RJTUVDCZSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 57.12
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-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane?
The IUPAC name of 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane (CID 163691247) is 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane.
What is the SMILES notation for 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane?
The canonical SMILES for 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane is C=CC(=C)/C(C)=C/C(=C)C1CCC(C(/C=C\C(=C)C)=C/C)CC1.
What is the InChIKey of 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane?
The InChIKey is JTDFFKLQKGJQNX-RJTUVDCZSA-N. The full InChI is InChI=1S/C23H32/c1-8-18(5)19(6)16-20(7)22-12-14-23(15-13-22)21(9-2)11-10-17(3)4/h8-11,16,22-23H,1,3,5,7,12-15H2,2,4,6H3/b11-10-,19-16+,21-9+.
What are the key properties of 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane?
1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane has a molecular weight of 308.51 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(3E)-4-methyl-5-methylidenehepta-1,3,6-trien-2-yl]cyclohexane is sourced from PubChem (CID 163691247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).