1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane

C47H98 — CID 158773132

IUPAC1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane
SMILESCCC1C=CCC(CC)C1.CCC1CCC(C)CC1.CCC1CCCC(CC)C1.CCCCC.CCCCC(C)C.CCCCCC
InChIInChI=1S/C10H20.C10H18.C9H18.C7H16.C6H14.C5H12/c2*1-3-9-6-5-7-10(4-2)8-9;1-3-9-6-4-8(2)5-7-9;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2/h9-10H,3-8H2,1-2H3;5-6,9-10H,3-4,7-8H2,1-2H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyIQCYPOSFKWTUOX-UHFFFAOYSA-N
MW663.30 g/mol
LogP17.84
Rot. Bonds13

About 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane

1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane (PubChem CID 158773132) has the molecular formula C47H98 and a molecular weight of 663.30 g/mol. Its IUPAC name is 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane.

Molecular Properties

Compound Name1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane
PubChem CID158773132
Molecular FormulaC47H98
Molecular Weight663.30 g/mol
Exact Mass662.77
IUPAC Name1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane
SMILESCCC1C=CCC(CC)C1.CCC1CCC(C)CC1.CCC1CCCC(CC)C1.CCCCC.CCCCC(C)C.CCCCCC
InChIInChI=1S/C10H20.C10H18.C9H18.C7H16.C6H14.C5H12/c2*1-3-9-6-5-7-10(4-2)8-9;1-3-9-6-4-8(2)5-7-9;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2/h9-10H,3-8H2,1-2H3;5-6,9-10H,3-4,7-8H2,1-2H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyIQCYPOSFKWTUOX-UHFFFAOYSA-N
XLogP17.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.30
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane?
The IUPAC name of 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane (CID 158773132) is 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane.
What is the SMILES notation for 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane?
The canonical SMILES for 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane is CCC1C=CCC(CC)C1.CCC1CCC(C)CC1.CCC1CCCC(CC)C1.CCCCC.CCCCC(C)C.CCCCCC.
What is the InChIKey of 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane?
The InChIKey is IQCYPOSFKWTUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C10H18.C9H18.C7H16.C6H14.C5H12/c2*1-3-9-6-5-7-10(4-2)8-9;1-3-9-6-4-8(2)5-7-9;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2/h9-10H,3-8H2,1-2H3;5-6,9-10H,3-4,7-8H2,1-2H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane?
1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane has a molecular weight of 663.30 g/mol, XLogP of 17.84, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane is sourced from PubChem (CID 158773132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).