1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane

C30H52 — CID 19070151

IUPAC1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
SMILESC/C=C/C1CCC(CC/C=C/C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C30H52/c1-3-5-6-10-27-17-21-29(22-18-27)30-23-19-28(20-24-30)12-8-7-11-26-15-13-25(9-4-2)14-16-26/h4,8-9,12,25-30H,3,5-7,10-11,13-24H2,1-2H3/b9-4+,12-8+
InChIKeyKSQRVESVLWPCKU-FMQHCKNKSA-N
MW412.75 g/mol
LogP9.90
Rot. Bonds10

About 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane

1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane (PubChem CID 19070151) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane.

Molecular Properties

Compound Name1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
PubChem CID19070151
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
SMILESC/C=C/C1CCC(CC/C=C/C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C30H52/c1-3-5-6-10-27-17-21-29(22-18-27)30-23-19-28(20-24-30)12-8-7-11-26-15-13-25(9-4-2)14-16-26/h4,8-9,12,25-30H,3,5-7,10-11,13-24H2,1-2H3/b9-4+,12-8+
InChIKeyKSQRVESVLWPCKU-FMQHCKNKSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane with MolForge

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Related Compounds

1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
1-prop-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54574523
1-non-3-enyl-4-prop-1-enylcyclohexane
CID 123968866
1-butyl-4-[(E)-prop-1-enyl]cyclohexane;1-decyl-4-[(E)-prop-1-enyl]cyclohexane;1-heptyl-4-[(E)-prop-1-enyl]cyclohexane;1-hexyl-4-[(E)-prop-1-enyl]cyclohexane;1-nonyl-4-[(E)-prop-1-enyl]cyclohexane;1-octyl-4-[(E)-prop-1-enyl]cyclohexane;1-[(E)-pent-3-enyl]-4-[(E)-prop-1-enyl]cyclohexane;1-pentyl-4-[(E)-prop-1-enyl]cyclohexane;1-[(E)-prop-1-enyl]-4-propylcyclohexane
CID 159199082
1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
CID 139777145
1-pent-3-enyl-4-(4-prop-1-enylcyclohexyl)cyclohexane
CID 54021593
1-[(E)-non-1-enyl]-4-[(E)-pent-3-enyl]cyclohexane
CID 140650646
1-non-1-enyl-4-pent-3-enylcyclohexane
CID 123569351
1-ethyl-4-[(E)-4-(4-prop-1-enylcyclohexyl)but-1-enyl]cyclohexane
CID 173282061
1-ethenyl-4-[(E)-4-(4-nonylcyclohexyl)but-1-enyl]cyclohexane
CID 19070167
1-ethyl-4-[4-[4-(4-pent-3-enylcyclohexyl)but-1-enyl]cyclohexyl]cyclohexane
CID 54480516
1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane
CID 139983585

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane?
The IUPAC name of 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane (CID 19070151) is 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane.
What is the SMILES notation for 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane?
The canonical SMILES for 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane is C/C=C/C1CCC(CC/C=C/C2CCC(C3CCC(CCCCC)CC3)CC2)CC1.
What is the InChIKey of 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane?
The InChIKey is KSQRVESVLWPCKU-FMQHCKNKSA-N. The full InChI is InChI=1S/C30H52/c1-3-5-6-10-27-17-21-29(22-18-27)30-23-19-28(20-24-30)12-8-7-11-26-15-13-25(9-4-2)14-16-26/h4,8-9,12,25-30H,3,5-7,10-11,13-24H2,1-2H3/b9-4+,12-8+.
What are the key properties of 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane?
1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane has a molecular weight of 412.75 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane is sourced from PubChem (CID 19070151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).