1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane

C21H38O — CID 54047469

IUPAC1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C=CCOC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22-2/h6,8,18-21H,3-5,7,9-17H2,1-2H3
InChIKeyLQOIGONSYPJLOO-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.38
Rot. Bonds8

About 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 54047469) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID54047469
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C=CCOC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22-2/h6,8,18-21H,3-5,7,9-17H2,1-2H3
InChIKeyLQOIGONSYPJLOO-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.38
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'}

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Related Compounds

1-hexyl-4-[3-[3-(4-hexylcyclohexyl)prop-2-enoxy]prop-1-enyl]cyclohexane
CID 67946262
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187
1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070151
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
CID 139777145
1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane
CID 139983585
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19850398

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 54047469) is 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(C=CCOC)CC2)CC1.
What is the InChIKey of 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is LQOIGONSYPJLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22-2/h6,8,18-21H,3-5,7,9-17H2,1-2H3.
What are the key properties of 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 306.53 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 54047469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).