3,3,4-tris(2-ethylhexyl)cyclohexene

C30H58 — CID 90902266

IUPAC3,3,4-tris(2-ethylhexyl)cyclohexene
SMILESCCCCC(CC)CC1CCC=CC1(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H58/c1-7-13-18-26(10-4)23-29-21-16-17-22-30(29,24-27(11-5)19-14-8-2)25-28(12-6)20-15-9-3/h17,22,26-29H,7-16,18-21,23-25H2,1-6H3
InChIKeyVFBCFSUGCFXFIT-UHFFFAOYSA-N
MW418.79 g/mol
LogP10.76
Rot. Bonds18

About 3,3,4-tris(2-ethylhexyl)cyclohexene

3,3,4-tris(2-ethylhexyl)cyclohexene (PubChem CID 90902266) has the molecular formula C30H58 and a molecular weight of 418.79 g/mol. Its IUPAC name is 3,3,4-tris(2-ethylhexyl)cyclohexene.

Molecular Properties

Compound Name3,3,4-tris(2-ethylhexyl)cyclohexene
PubChem CID90902266
Molecular FormulaC30H58
Molecular Weight418.79 g/mol
Exact Mass418.45
IUPAC Name3,3,4-tris(2-ethylhexyl)cyclohexene
SMILESCCCCC(CC)CC1CCC=CC1(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H58/c1-7-13-18-26(10-4)23-29-21-16-17-22-30(29,24-27(11-5)19-14-8-2)25-28(12-6)20-15-9-3/h17,22,26-29H,7-16,18-21,23-25H2,1-6H3
InChIKeyVFBCFSUGCFXFIT-UHFFFAOYSA-N
XLogP10.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.79
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-tris(2-ethylhexyl)cyclohexane
CID 155657580
2-(2-ethylhexyl)oxetane
CID 158420180
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
1-(2-ethylhexyl)-1,2,2-trimethylcyclopropane
CID 123492953
1-(2-ethylhexyl)-4-methylcyclohexan-1-amine
CID 63407642
2-(2-ethylhexyl)-N-methylcyclopentan-1-amine
CID 63400350
N-(2-ethylhexyl)cyclopropanamine
CID 43163806
3-(2-ethylhexyl)-3-methylcyclopentan-1-ol
CID 116539984
[1-(2-ethylhexyl)-4-propan-2-ylcyclohexyl]methanamine
CID 65425074
[4-ethyl-1-(2-ethylhexyl)cyclohexyl]methanamine
CID 65393906
3-(2-ethylhexyl)-2-methylcyclopentan-1-one
CID 64908527
3-amino-1-(2-ethylhexyl)cyclobutan-1-ol
CID 80561259

Frequently Asked Questions

What is the IUPAC name of 3,3,4-tris(2-ethylhexyl)cyclohexene?
The IUPAC name of 3,3,4-tris(2-ethylhexyl)cyclohexene (CID 90902266) is 3,3,4-tris(2-ethylhexyl)cyclohexene.
What is the SMILES notation for 3,3,4-tris(2-ethylhexyl)cyclohexene?
The canonical SMILES for 3,3,4-tris(2-ethylhexyl)cyclohexene is CCCCC(CC)CC1CCC=CC1(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 3,3,4-tris(2-ethylhexyl)cyclohexene?
The InChIKey is VFBCFSUGCFXFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58/c1-7-13-18-26(10-4)23-29-21-16-17-22-30(29,24-27(11-5)19-14-8-2)25-28(12-6)20-15-9-3/h17,22,26-29H,7-16,18-21,23-25H2,1-6H3.
What are the key properties of 3,3,4-tris(2-ethylhexyl)cyclohexene?
3,3,4-tris(2-ethylhexyl)cyclohexene has a molecular weight of 418.79 g/mol, XLogP of 10.76, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-tris(2-ethylhexyl)cyclohexene is sourced from PubChem (CID 90902266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).