5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene

C33H61I — CID 142817733

IUPAC5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCI)C1CCCCCCC
InChIInChI=1S/C33H61I/c1-4-7-10-13-15-21-26-33-30(23-18-12-9-6-3)27-28-31(24-19-16-17-22-29-34)32(33)25-20-14-11-8-5-2/h15,21,27-28,30-33H,4-14,16-20,22-26,29H2,1-3H3/b21-15+
InChIKeyWFKYMYJOMBHTBI-RCCKNPSSSA-N
MW584.76 g/mol
LogP12.26
Rot. Bonds23

About 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene

5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene (PubChem CID 142817733) has the molecular formula C33H61I and a molecular weight of 584.76 g/mol. Its IUPAC name is 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene.

Molecular Properties

Compound Name5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
PubChem CID142817733
Molecular FormulaC33H61I
Molecular Weight584.76 g/mol
Exact Mass584.38
IUPAC Name5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCI)C1CCCCCCC
InChIInChI=1S/C33H61I/c1-4-7-10-13-15-21-26-33-30(23-18-12-9-6-3)27-28-31(24-19-16-17-22-29-34)32(33)25-20-14-11-8-5-2/h15,21,27-28,30-33H,4-14,16-20,22-26,29H2,1-3H3/b21-15+
InChIKeyWFKYMYJOMBHTBI-RCCKNPSSSA-N
XLogP12.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
1-iodooctadec-9-ene
CID 54335448
(E)-1-iodoheptadec-8-ene
CID 118861241
18-iodooctadeca-6,9-diene
CID 54451321
3,4,5,6-tetrabutylcyclohexene
CID 21497713
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
CID 123916569
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene?
The IUPAC name of 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene (CID 142817733) is 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene.
What is the SMILES notation for 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene?
The canonical SMILES for 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene is CCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCI)C1CCCCCCC.
What is the InChIKey of 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene?
The InChIKey is WFKYMYJOMBHTBI-RCCKNPSSSA-N. The full InChI is InChI=1S/C33H61I/c1-4-7-10-13-15-21-26-33-30(23-18-12-9-6-3)27-28-31(24-19-16-17-22-29-34)32(33)25-20-14-11-8-5-2/h15,21,27-28,30-33H,4-14,16-20,22-26,29H2,1-3H3/b21-15+.
What are the key properties of 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene?
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene has a molecular weight of 584.76 g/mol, XLogP of 12.26, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene is sourced from PubChem (CID 142817733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).