1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane

C27H52 — CID 144698140

IUPAC1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane
SMILESC=CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)C1CC(CC)CC(C(C)(C)C)C1
InChIInChI=1S/C27H52/c1-14-20-16-21(23(3,4)5)18-22(17-20)27(12,13)26(10,11)19-25(8,9)24(6,7)15-2/h15,20-22H,2,14,16-19H2,1,3-13H3
InChIKeyYGZQOWANBOBUAP-UHFFFAOYSA-N
MW376.71 g/mol
LogP9.16
Rot. Bonds7

About 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane

1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane (PubChem CID 144698140) has the molecular formula C27H52 and a molecular weight of 376.71 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane
PubChem CID144698140
Molecular FormulaC27H52
Molecular Weight376.71 g/mol
Exact Mass376.41
IUPAC Name1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane
SMILESC=CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)C1CC(CC)CC(C(C)(C)C)C1
InChIInChI=1S/C27H52/c1-14-20-16-21(23(3,4)5)18-22(17-20)27(12,13)26(10,11)19-25(8,9)24(6,7)15-2/h15,20-22H,2,14,16-19H2,1,3-13H3
InChIKeyYGZQOWANBOBUAP-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.71
LogP ≤ 59.16
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

1,3-ditert-butyl-5-ethylcyclohexane
CID 123167626
1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane
CID 144698129
1,3-ditert-butyl-5-(2,3,3,5,5,6,6,7-octamethylnonan-2-yl)cyclohexane
CID 144698144
3-tert-butyl-5-ethylcyclohexan-1-amine
CID 154652337
1-tert-butyl-3-[(3-tert-butylcyclobutyl)methyl]cyclobutane
CID 59391818
bis(1-tert-butyl-3-ethylcyclopentane);carbanide;iron(2+)
CID 162292801
1-ethyl-3-prop-2-enylcyclobutane
CID 91471466
1-ethyl-3-(2-methylhex-5-en-2-yl)cyclopentane
CID 163864927
1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane
CID 158831888
ethenol;ethylcyclopropane
CID 18331953
N-[(3-tert-butylcyclobutyl)methyl]propan-1-amine
CID 65014740
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane?
The IUPAC name of 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane (CID 144698140) is 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane.
What is the SMILES notation for 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane?
The canonical SMILES for 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane is C=CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)C1CC(CC)CC(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane?
The InChIKey is YGZQOWANBOBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52/c1-14-20-16-21(23(3,4)5)18-22(17-20)27(12,13)26(10,11)19-25(8,9)24(6,7)15-2/h15,20-22H,2,14,16-19H2,1,3-13H3.
What are the key properties of 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane?
1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane has a molecular weight of 376.71 g/mol, XLogP of 9.16, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-5-(2,3,3,5,5,6,6-heptamethyloct-7-en-2-yl)cyclohexane is sourced from PubChem (CID 144698140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).