1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane

C15H23I — CID 90435928

IUPAC1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane
SMILESC=C(C)/C(=C\C=C(\C)I)C1CCC(C)CC1
InChIInChI=1S/C15H23I/c1-11(2)15(10-7-13(4)16)14-8-5-12(3)6-9-14/h7,10,12,14H,1,5-6,8-9H2,2-4H3/b13-7-,15-10+
InChIKeyHJLVNJUFQODDJM-IFECZTAMSA-N
MW330.25 g/mol
LogP5.65
Rot. Bonds3

About 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane

1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane (PubChem CID 90435928) has the molecular formula C15H23I and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane
PubChem CID90435928
Molecular FormulaC15H23I
Molecular Weight330.25 g/mol
Exact Mass330.08
IUPAC Name1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane
SMILESC=C(C)/C(=C\C=C(\C)I)C1CCC(C)CC1
InChIInChI=1S/C15H23I/c1-11(2)15(10-7-13(4)16)14-8-5-12(3)6-9-14/h7,10,12,14H,1,5-6,8-9H2,2-4H3/b13-7-,15-10+
InChIKeyHJLVNJUFQODDJM-IFECZTAMSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.25
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The IUPAC name of 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane (CID 90435928) is 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane.
What is the SMILES notation for 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The canonical SMILES for 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane is C=C(C)/C(=C\C=C(\C)I)C1CCC(C)CC1.
What is the InChIKey of 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The InChIKey is HJLVNJUFQODDJM-IFECZTAMSA-N. The full InChI is InChI=1S/C15H23I/c1-11(2)15(10-7-13(4)16)14-8-5-12(3)6-9-14/h7,10,12,14H,1,5-6,8-9H2,2-4H3/b13-7-,15-10+.
What are the key properties of 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane has a molecular weight of 330.25 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-6-iodo-2-methylhepta-1,3,5-trien-3-yl]-4-methylcyclohexane is sourced from PubChem (CID 90435928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).