1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane

C28H60 — CID 160972744

IUPAC1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane
SMILESCCCCC.CCCCCC1CCC(CC)C(C)C1C.CCCCCCCC
InChIInChI=1S/C15H30.C8H18.C5H12/c1-5-7-8-9-15-11-10-14(6-2)12(3)13(15)4;1-3-5-7-8-6-4-2;1-3-5-4-2/h12-15H,5-11H2,1-4H3;3-8H2,1-2H3;3-5H2,1-2H3
InChIKeySYLXHDYQGUBXGY-UHFFFAOYSA-N
MW396.79 g/mol
LogP10.84
Rot. Bonds12

About 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane

1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane (PubChem CID 160972744) has the molecular formula C28H60 and a molecular weight of 396.79 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane.

Molecular Properties

Compound Name1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane
PubChem CID160972744
Molecular FormulaC28H60
Molecular Weight396.79 g/mol
Exact Mass396.47
IUPAC Name1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane
SMILESCCCCC.CCCCCC1CCC(CC)C(C)C1C.CCCCCCCC
InChIInChI=1S/C15H30.C8H18.C5H12/c1-5-7-8-9-15-11-10-14(6-2)12(3)13(15)4;1-3-5-7-8-6-4-2;1-3-5-4-2/h12-15H,5-11H2,1-4H3;3-8H2,1-2H3;3-5H2,1-2H3
InChIKeySYLXHDYQGUBXGY-UHFFFAOYSA-N
XLogP10.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.79
LogP ≤ 510.84
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

3-dodecyl-2-methylcyclopentan-1-amine
CID 64908094
1,2-dioctylcyclopropane
CID 21337627
1-hexyl-2-undecylcyclopropane
CID 58049498
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
3-dodecyl-N-ethyl-2-methylcyclopentan-1-amine
CID 64908774
1-methyl-2-[6-(2-tetradecylcyclopropyl)hexyl]cyclopropane
CID 123959869
1,3-diethyl-2-methylcyclopentane
CID 123589151
4-butyl-2,3-dimethylcyclohexan-1-ol
CID 58534220
1-ethyl-3-methyl-2-pentylcyclopentane
CID 91079962
N-ethyl-2-methyl-3-pentylcyclopentan-1-amine
CID 64907904
1,2-diheptylcyclopentane
CID 102061720
1-octyl-2-pentylcyclopentane
CID 170668279

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane?
The IUPAC name of 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane (CID 160972744) is 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane.
What is the SMILES notation for 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane?
The canonical SMILES for 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane is CCCCC.CCCCCC1CCC(CC)C(C)C1C.CCCCCCCC.
What is the InChIKey of 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane?
The InChIKey is SYLXHDYQGUBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30.C8H18.C5H12/c1-5-7-8-9-15-11-10-14(6-2)12(3)13(15)4;1-3-5-7-8-6-4-2;1-3-5-4-2/h12-15H,5-11H2,1-4H3;3-8H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane?
1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane has a molecular weight of 396.79 g/mol, XLogP of 10.84, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethyl-4-pentylcyclohexane;octane;pentane is sourced from PubChem (CID 160972744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).