1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane

C29H50 — CID 140768729

IUPAC1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane
SMILESCCCC1CCC(C2CCC(=C3CCC(C4CCC(CC)CC4)CC3)CC2)CC1
InChIInChI=1S/C29H50/c1-3-5-23-8-12-25(13-9-23)27-16-20-29(21-17-27)28-18-14-26(15-19-28)24-10-6-22(4-2)7-11-24/h22-27H,3-21H2,1-2H3/b29-28-
InChIKeyHFMQTSYOPSPFLS-ZIADKAODSA-N
MW398.72 g/mol
LogP9.49
Rot. Bonds5

About 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane

1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane (PubChem CID 140768729) has the molecular formula C29H50 and a molecular weight of 398.72 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane
PubChem CID140768729
Molecular FormulaC29H50
Molecular Weight398.72 g/mol
Exact Mass398.39
IUPAC Name1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane
SMILESCCCC1CCC(C2CCC(=C3CCC(C4CCC(CC)CC4)CC3)CC2)CC1
InChIInChI=1S/C29H50/c1-3-5-23-8-12-25(13-9-23)27-16-20-29(21-17-27)28-18-14-26(15-19-28)24-10-6-22(4-2)7-11-24/h22-27H,3-21H2,1-2H3/b29-28-
InChIKeyHFMQTSYOPSPFLS-ZIADKAODSA-N
XLogP9.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane?
The IUPAC name of 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane (CID 140768729) is 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane?
The canonical SMILES for 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane is CCCC1CCC(C2CCC(=C3CCC(C4CCC(CC)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane?
The InChIKey is HFMQTSYOPSPFLS-ZIADKAODSA-N. The full InChI is InChI=1S/C29H50/c1-3-5-23-8-12-25(13-9-23)27-16-20-29(21-17-27)28-18-14-26(15-19-28)24-10-6-22(4-2)7-11-24/h22-27H,3-21H2,1-2H3/b29-28-.
What are the key properties of 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane?
1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane has a molecular weight of 398.72 g/mol, XLogP of 9.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexylidene]cyclohexane is sourced from PubChem (CID 140768729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).