3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane

C28H52 — CID 58552594

IUPAC3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
SMILESCCCCCC1CCC2CCCCCCCC(C3CCC(CC)CC3)CC2C1
InChIInChI=1S/C28H52/c1-3-5-9-12-24-17-20-25-13-10-7-6-8-11-14-27(22-28(25)21-24)26-18-15-23(4-2)16-19-26/h23-28H,3-22H2,1-2H3
InChIKeyZKTPQWQZVBIRMU-UHFFFAOYSA-N
MW388.72 g/mol
LogP9.57
Rot. Bonds6

About 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane

3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane (PubChem CID 58552594) has the molecular formula C28H52 and a molecular weight of 388.72 g/mol. Its IUPAC name is 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane.

Molecular Properties

Compound Name3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
PubChem CID58552594
Molecular FormulaC28H52
Molecular Weight388.72 g/mol
Exact Mass388.41
IUPAC Name3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
SMILESCCCCCC1CCC2CCCCCCCC(C3CCC(CC)CC3)CC2C1
InChIInChI=1S/C28H52/c1-3-5-9-12-24-17-20-25-13-10-7-6-8-11-14-27(22-28(25)21-24)26-18-15-23(4-2)16-19-26/h23-28H,3-22H2,1-2H3
InChIKeyZKTPQWQZVBIRMU-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 59.57
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-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552613
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(3-ethylcyclopentyl)cyclohexane
CID 142208206
1-butyl-5-(3-ethylcyclohexyl)cyclopentadecane
CID 58552665
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
ethane;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;methane
CID 164590716
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
The IUPAC name of 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane (CID 58552594) is 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane.
What is the SMILES notation for 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
The canonical SMILES for 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane is CCCCCC1CCC2CCCCCCCC(C3CCC(CC)CC3)CC2C1.
What is the InChIKey of 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
The InChIKey is ZKTPQWQZVBIRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52/c1-3-5-9-12-24-17-20-25-13-10-7-6-8-11-14-27(22-28(25)21-24)26-18-15-23(4-2)16-19-26/h23-28H,3-22H2,1-2H3.
What are the key properties of 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane has a molecular weight of 388.72 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane is sourced from PubChem (CID 58552594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).