1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene

C27H42O — CID 67677329

IUPAC1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
SMILESC/C=C\C1CCC(C2CCC(c3ccc(COCCCCC)cc3)CC2)CC1
InChIInChI=1S/C27H42O/c1-3-5-6-20-28-21-23-10-14-25(15-11-23)27-18-16-26(17-19-27)24-12-8-22(7-4-2)9-13-24/h4,7,10-11,14-15,22,24,26-27H,3,5-6,8-9,12-13,16-21H2,1-2H3/b7-4-
InChIKeyXPNYSLXCZPTQES-DAXSKMNVSA-N
MW382.63 g/mol
LogP8.05
Rot. Bonds9

About 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene

1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 67677329) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
PubChem CID67677329
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
SMILESC/C=C\C1CCC(C2CCC(c3ccc(COCCCCC)cc3)CC2)CC1
InChIInChI=1S/C27H42O/c1-3-5-6-20-28-21-23-10-14-25(15-11-23)27-18-16-26(17-19-27)24-12-8-22(7-4-2)9-13-24/h4,7,10-11,14-15,22,24,26-27H,3,5-6,8-9,12-13,16-21H2,1-2H3/b7-4-
InChIKeyXPNYSLXCZPTQES-DAXSKMNVSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene 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

1-(ethoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677413
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
1-(pent-4-enoxymethyl)-4-[4-[(Z)-prop-1-enyl]cyclohexyl]benzene
CID 67677311
1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
CID 54403576
1-(pent-3-enoxymethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 67677295
1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54444339
1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene
CID 54484831
1-(4-pent-3-enylcyclohexyl)-4-(pentoxymethyl)benzene
CID 54254660
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
1-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]-4-pentoxybenzene
CID 19798776
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
1-[4-[4-(2-fluoroethenyl)cyclohexyl]cyclohexyl]-4-hexoxybenzene
CID 67859212

Frequently Asked Questions

What is the IUPAC name of 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene (CID 67677329) is 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene is C/C=C\C1CCC(C2CCC(c3ccc(COCCCCC)cc3)CC2)CC1.
What is the InChIKey of 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is XPNYSLXCZPTQES-DAXSKMNVSA-N. The full InChI is InChI=1S/C27H42O/c1-3-5-6-20-28-21-23-10-14-25(15-11-23)27-18-16-26(17-19-27)24-12-8-22(7-4-2)9-13-24/h4,7,10-11,14-15,22,24,26-27H,3,5-6,8-9,12-13,16-21H2,1-2H3/b7-4-.
What are the key properties of 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 382.63 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 67677329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).