1-dodecoxy-4-(4-pentylcyclohexyl)benzene

C29H50O — CID 59711339

IUPAC1-dodecoxy-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCCCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H50O/c1-3-5-7-8-9-10-11-12-13-15-25-30-29-23-21-28(22-24-29)27-19-17-26(18-20-27)16-14-6-4-2/h21-24,26-27H,3-20,25H2,1-2H3
InChIKeyPVRWERYUAQFDQM-UHFFFAOYSA-N
MW414.72 g/mol
LogP9.84
Rot. Bonds17

About 1-dodecoxy-4-(4-pentylcyclohexyl)benzene

1-dodecoxy-4-(4-pentylcyclohexyl)benzene (PubChem CID 59711339) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is 1-dodecoxy-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-dodecoxy-4-(4-pentylcyclohexyl)benzene
PubChem CID59711339
Molecular FormulaC29H50O
Molecular Weight414.72 g/mol
Exact Mass414.39
IUPAC Name1-dodecoxy-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCCCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H50O/c1-3-5-7-8-9-10-11-12-13-15-25-30-29-23-21-28(22-24-29)27-19-17-26(18-20-27)16-14-6-4-2/h21-24,26-27H,3-20,25H2,1-2H3
InChIKeyPVRWERYUAQFDQM-UHFFFAOYSA-N
XLogP9.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 59.84
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-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
3-[4-(4-heptylcyclohexyl)phenoxy]propanal
CID 91098007

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-dodecoxy-4-(4-pentylcyclohexyl)benzene (CID 59711339) is 1-dodecoxy-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-dodecoxy-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-dodecoxy-4-(4-pentylcyclohexyl)benzene is CCCCCCCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-dodecoxy-4-(4-pentylcyclohexyl)benzene?
The InChIKey is PVRWERYUAQFDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O/c1-3-5-7-8-9-10-11-12-13-15-25-30-29-23-21-28(22-24-29)27-19-17-26(18-20-27)16-14-6-4-2/h21-24,26-27H,3-20,25H2,1-2H3.
What are the key properties of 1-dodecoxy-4-(4-pentylcyclohexyl)benzene?
1-dodecoxy-4-(4-pentylcyclohexyl)benzene has a molecular weight of 414.72 g/mol, XLogP of 9.84, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 59711339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).