1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane

C17H34 — CID 172781705

IUPAC1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane
SMILES[2H]C1CCC([2H])(CC)C(CCCCCCC(C)C)C1
InChIInChI=1S/C17H34/c1-4-16-12-9-10-14-17(16)13-8-6-5-7-11-15(2)3/h15-17H,4-14H2,1-3H3/i10D,16D
InChIKeyOIRCLQZTMWFVJA-OOYURZLGSA-N
MW240.47 g/mol
LogP6.20
Rot. Bonds8

About 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane

1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane (PubChem CID 172781705) has the molecular formula C17H34 and a molecular weight of 240.47 g/mol. Its IUPAC name is 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane.

Molecular Properties

Compound Name1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane
PubChem CID172781705
Molecular FormulaC17H34
Molecular Weight240.47 g/mol
Exact Mass240.28
IUPAC Name1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane
SMILES[2H]C1CCC([2H])(CC)C(CCCCCCC(C)C)C1
InChIInChI=1S/C17H34/c1-4-16-12-9-10-14-17(16)13-8-6-5-7-11-15(2)3/h15-17H,4-14H2,1-3H3/i10D,16D
InChIKeyOIRCLQZTMWFVJA-OOYURZLGSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.47
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(5-methylhexyl)cyclopropane
CID 123182568
1-methyl-2-(7-methyloctyl)cyclopropane
CID 123963548
13-methyltetradecylcyclopentane
CID 123698808
1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane
CID 160713587
2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane
CID 145259223
2-ethyl-6-(5-methylhexyl)bicyclo[2.2.0]hexane
CID 123529702
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
2-(4-methylpentyl)-5-pentylcyclopentan-1-ol
CID 22937327
2-(4-methylpentyl)cyclopentan-1-amine
CID 83158809
1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane
CID 172753504
3-(6-methylheptyl)cyclohexan-1-ol
CID 177308556

Frequently Asked Questions

What is the IUPAC name of 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane?
The IUPAC name of 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane (CID 172781705) is 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane.
What is the SMILES notation for 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane?
The canonical SMILES for 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane is [2H]C1CCC([2H])(CC)C(CCCCCCC(C)C)C1.
What is the InChIKey of 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane?
The InChIKey is OIRCLQZTMWFVJA-OOYURZLGSA-N. The full InChI is InChI=1S/C17H34/c1-4-16-12-9-10-14-17(16)13-8-6-5-7-11-15(2)3/h15-17H,4-14H2,1-3H3/i10D,16D.
What are the key properties of 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane?
1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane has a molecular weight of 240.47 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane is sourced from PubChem (CID 172781705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).