1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane

C29H54O — CID 19739113

IUPAC1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
SMILESCCCCCC1CCC(CCCOC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C29H54O/c1-3-5-6-9-25-11-13-26(14-12-25)10-7-23-30-29-21-19-28(20-22-29)27-17-15-24(8-4-2)16-18-27/h24-29H,3-23H2,1-2H3
InChIKeyXTCXUGWXMGVQPB-UHFFFAOYSA-N
MW418.75 g/mol
LogP9.34
Rot. Bonds12

About 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane

1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane (PubChem CID 19739113) has the molecular formula C29H54O and a molecular weight of 418.75 g/mol. Its IUPAC name is 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
PubChem CID19739113
Molecular FormulaC29H54O
Molecular Weight418.75 g/mol
Exact Mass418.42
IUPAC Name1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
SMILESCCCCCC1CCC(CCCOC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C29H54O/c1-3-5-6-9-25-11-13-26(14-12-25)10-7-23-30-29-21-19-28(20-22-29)27-17-15-24(8-4-2)16-18-27/h24-29H,3-23H2,1-2H3
InChIKeyXTCXUGWXMGVQPB-UHFFFAOYSA-N
XLogP9.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
1-ethyl-4-[3-(4-heptylcyclohexyl)oxypropyl]cyclohexane
CID 19739160
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
CID 23040994
1-butyl-4-(4-ethoxycyclohexyl)cyclohexane;1-butyl-4-(4-methoxycyclohexyl)cyclohexane;1-butyl-4-(4-propoxycyclohexyl)cyclohexane;1-ethoxy-4-(4-ethylcyclohexyl)cyclohexane;1-ethoxy-4-(4-pentylcyclohexyl)cyclohexane;1-ethoxy-4-(4-propylcyclohexyl)cyclohexane;1-ethyl-4-(4-methoxycyclohexyl)cyclohexane;1-ethyl-4-(4-propoxycyclohexyl)cyclohexane;1-methoxy-4-(4-pentylcyclohexyl)cyclohexane;1-methoxy-4-(4-propylcyclohexyl)cyclohexane;1-methyl-4-(4-pentylcyclohexyl)cyclohexane;1-pentyl-4-(4-pentylcyclohexyl)cyclohexane;1-pentyl-4-(4-propoxycyclohexyl)cyclohexane;1-propoxy-4-(4-propylcyclohexyl)cyclohexane
CID 167645978

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane (CID 19739113) is 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane is CCCCCC1CCC(CCCOC2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane?
The InChIKey is XTCXUGWXMGVQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O/c1-3-5-6-9-25-11-13-26(14-12-25)10-7-23-30-29-21-19-28(20-22-29)27-17-15-24(8-4-2)16-18-27/h24-29H,3-23H2,1-2H3.
What are the key properties of 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane?
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane has a molecular weight of 418.75 g/mol, XLogP of 9.34, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane is sourced from PubChem (CID 19739113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).