3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane

C29H54 — CID 58552613

IUPAC3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
SMILESCCCCCC1CCC2CCCCCCCC(C3CCC(C)C(CC)C3)CC2C1
InChIInChI=1S/C29H54/c1-4-6-10-13-24-17-19-26-14-11-8-7-9-12-15-27(22-29(26)20-24)28-18-16-23(3)25(5-2)21-28/h23-29H,4-22H2,1-3H3
InChIKeyNWGCFDRKEBVVEQ-UHFFFAOYSA-N
MW402.75 g/mol
LogP9.81
Rot. Bonds6

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

3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane (PubChem CID 58552613) has the molecular formula C29H54 and a molecular weight of 402.75 g/mol. Its IUPAC name is 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane.

Molecular Properties

Compound Name3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
PubChem CID58552613
Molecular FormulaC29H54
Molecular Weight402.75 g/mol
Exact Mass402.42
IUPAC Name3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
SMILESCCCCCC1CCC2CCCCCCCC(C3CCC(C)C(CC)C3)CC2C1
InChIInChI=1S/C29H54/c1-4-6-10-13-24-17-19-26-14-11-8-7-9-12-15-27(22-29(26)20-24)28-18-16-23(3)25(5-2)21-28/h23-29H,4-22H2,1-3H3
InChIKeyNWGCFDRKEBVVEQ-UHFFFAOYSA-N
XLogP9.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.75
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
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
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
2-propyl-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866438
bicyclo[5.1.0]octane;1-butyl-2-methylcyclopropane;bis(octane)
CID 173410079

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
The IUPAC name of 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane (CID 58552613) is 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane.
What is the SMILES notation for 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
The canonical SMILES for 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane is CCCCCC1CCC2CCCCCCCC(C3CCC(C)C(CC)C3)CC2C1.
What is the InChIKey of 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
The InChIKey is NWGCFDRKEBVVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54/c1-4-6-10-13-24-17-19-26-14-11-8-7-9-12-15-27(22-29(26)20-24)28-18-16-23(3)25(5-2)21-28/h23-29H,4-22H2,1-3H3.
What are the key properties of 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane?
3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane has a molecular weight of 402.75 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane is sourced from PubChem (CID 58552613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).