3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine

C49H91N — CID 144601028

IUPAC3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine
SMILESCC/C=C\CCC.CCCCC(C1CCCCC1CC)C1CCCCC1C1C=CCCC1.CCCCCN1CCC(C2CCCC(C)C2)CC1
InChIInChI=1S/C25H44.C17H33N.C7H14/c1-3-5-16-24(22-17-10-9-13-20(22)4-2)25-19-12-11-18-23(25)21-14-7-6-8-15-21;1-3-4-5-11-18-12-9-16(10-13-18)17-8-6-7-15(2)14-17;1-3-5-7-6-4-2/h7,14,20-25H,3-6,8-13,15-19H2,1-2H3;15-17H,3-14H2,1-2H3;5,7H,3-4,6H2,1-2H3/b;;7-5-
InChIKeyMWOMSXLSSCLOBA-CANMDGOCSA-N
MW694.27 g/mol
LogP15.64
Rot. Bonds15

About 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine

3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine (PubChem CID 144601028) has the molecular formula C49H91N and a molecular weight of 694.27 g/mol. Its IUPAC name is 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine.

Molecular Properties

Compound Name3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine
PubChem CID144601028
Molecular FormulaC49H91N
Molecular Weight694.27 g/mol
Exact Mass693.72
IUPAC Name3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine
SMILESCC/C=C\CCC.CCCCC(C1CCCCC1CC)C1CCCCC1C1C=CCCC1.CCCCCN1CCC(C2CCCC(C)C2)CC1
InChIInChI=1S/C25H44.C17H33N.C7H14/c1-3-5-16-24(22-17-10-9-13-20(22)4-2)25-19-12-11-18-23(25)21-14-7-6-8-15-21;1-3-4-5-11-18-12-9-16(10-13-18)17-8-6-7-15(2)14-17;1-3-5-7-6-4-2/h7,14,20-25H,3-6,8-13,15-19H2,1-2H3;15-17H,3-14H2,1-2H3;5,7H,3-4,6H2,1-2H3/b;;7-5-
InChIKeyMWOMSXLSSCLOBA-CANMDGOCSA-N
XLogP15.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.27
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine?
The IUPAC name of 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine (CID 144601028) is 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine.
What is the SMILES notation for 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine?
The canonical SMILES for 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine is CC/C=C\CCC.CCCCC(C1CCCCC1CC)C1CCCCC1C1C=CCCC1.CCCCCN1CCC(C2CCCC(C)C2)CC1.
What is the InChIKey of 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine?
The InChIKey is MWOMSXLSSCLOBA-CANMDGOCSA-N. The full InChI is InChI=1S/C25H44.C17H33N.C7H14/c1-3-5-16-24(22-17-10-9-13-20(22)4-2)25-19-12-11-18-23(25)21-14-7-6-8-15-21;1-3-4-5-11-18-12-9-16(10-13-18)17-8-6-7-15(2)14-17;1-3-5-7-6-4-2/h7,14,20-25H,3-6,8-13,15-19H2,1-2H3;15-17H,3-14H2,1-2H3;5,7H,3-4,6H2,1-2H3/b;;7-5-.
What are the key properties of 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine?
3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine has a molecular weight of 694.27 g/mol, XLogP of 15.64, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine is sourced from PubChem (CID 144601028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).