1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene

C35H52O — CID 54099908

IUPAC1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene
SMILESCC=Cc1ccc(CCCCC2CCC(CCCCc3ccc(OC)c(CCCCC)c3)CC2)cc1
InChIInChI=1S/C35H52O/c1-4-6-7-17-34-28-33(26-27-35(34)36-3)16-11-10-15-32-24-22-31(23-25-32)14-9-8-13-30-20-18-29(12-5-2)19-21-30/h5,12,18-21,26-28,31-32H,4,6-11,13-17,22-25H2,1-3H3
InChIKeyMZVAYRGKZSHKGA-UHFFFAOYSA-N
MW488.80 g/mol
LogP10.39
Rot. Bonds16

About 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene

1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene (PubChem CID 54099908) has the molecular formula C35H52O and a molecular weight of 488.80 g/mol. Its IUPAC name is 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene
PubChem CID54099908
Molecular FormulaC35H52O
Molecular Weight488.80 g/mol
Exact Mass488.40
IUPAC Name1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene
SMILESCC=Cc1ccc(CCCCC2CCC(CCCCc3ccc(OC)c(CCCCC)c3)CC2)cc1
InChIInChI=1S/C35H52O/c1-4-6-7-17-34-28-33(26-27-35(34)36-3)16-11-10-15-32-24-22-31(23-25-32)14-9-8-13-30-20-18-29(12-5-2)19-21-30/h5,12,18-21,26-28,31-32H,4,6-11,13-17,22-25H2,1-3H3
InChIKeyMZVAYRGKZSHKGA-UHFFFAOYSA-N
XLogP10.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 510.39
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-methoxy-2-pentyl-4-[4-[4-[4-[4-[(E)-prop-1-enyl]phenyl]butyl]cyclohexyl]butyl]benzene
CID 67677379
1-methoxy-4-[2-[4-[4-(4-pent-3-enylphenyl)butyl]cyclohexyl]ethyl]-2-pentylbenzene
CID 54482607
1,2-dimethoxy-4-[4-(4-methylcyclohexyl)butyl]benzene
CID 59545688
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
1-fluoro-2-methoxy-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863128
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene?
The IUPAC name of 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene (CID 54099908) is 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene.
What is the SMILES notation for 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene?
The canonical SMILES for 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene is CC=Cc1ccc(CCCCC2CCC(CCCCc3ccc(OC)c(CCCCC)c3)CC2)cc1.
What is the InChIKey of 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene?
The InChIKey is MZVAYRGKZSHKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O/c1-4-6-7-17-34-28-33(26-27-35(34)36-3)16-11-10-15-32-24-22-31(23-25-32)14-9-8-13-30-20-18-29(12-5-2)19-21-30/h5,12,18-21,26-28,31-32H,4,6-11,13-17,22-25H2,1-3H3.
What are the key properties of 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene?
1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene has a molecular weight of 488.80 g/mol, XLogP of 10.39, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-pentyl-4-[4-[4-[4-(4-prop-1-enylphenyl)butyl]cyclohexyl]butyl]benzene is sourced from PubChem (CID 54099908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).