1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal

C40H63NO2 — CID 142283201

IUPAC1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCc1ccc(-c2ccc(C3CCC(C4CCC(CC(C)COC)CC4)CC3)cc2)cc1.CNC
InChIInChI=1S/C34H50O.C4H6O.C2H7N/c1-4-5-6-7-27-8-12-29(13-9-27)31-16-20-33(21-17-31)34-22-18-32(19-23-34)30-14-10-28(11-15-30)24-26(2)25-35-3;1-4(2)3-5;1-3-2/h8-9,12-13,16-17,20-21,26,28,30,32,34H,4-7,10-11,14-15,18-19,22-25H2,1-3H3;3H,1H2,2H3;3H,1-2H3
InChIKeyUNQUNCRHOLEDJZ-UHFFFAOYSA-N
MW589.95 g/mol
LogP10.44
Rot. Bonds12

About 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal

1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal (PubChem CID 142283201) has the molecular formula C40H63NO2 and a molecular weight of 589.95 g/mol. Its IUPAC name is 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal.

Molecular Properties

Compound Name1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
PubChem CID142283201
Molecular FormulaC40H63NO2
Molecular Weight589.95 g/mol
Exact Mass589.49
IUPAC Name1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCc1ccc(-c2ccc(C3CCC(C4CCC(CC(C)COC)CC4)CC3)cc2)cc1.CNC
InChIInChI=1S/C34H50O.C4H6O.C2H7N/c1-4-5-6-7-27-8-12-29(13-9-27)31-16-20-33(21-17-31)34-22-18-32(19-23-34)30-14-10-28(11-15-30)24-26(2)25-35-3;1-4(2)3-5;1-3-2/h8-9,12-13,16-17,20-21,26,28,30,32,34H,4-7,10-11,14-15,18-19,22-25H2,1-3H3;3H,1H2,2H3;3H,1-2H3
InChIKeyUNQUNCRHOLEDJZ-UHFFFAOYSA-N
XLogP10.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.95
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
CID 142282721
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene
CID 145235126
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate
CID 138529164
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal?
The IUPAC name of 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal (CID 142283201) is 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal.
What is the SMILES notation for 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal?
The canonical SMILES for 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal is C=C(C)C=O.CCCCCc1ccc(-c2ccc(C3CCC(C4CCC(CC(C)COC)CC4)CC3)cc2)cc1.CNC.
What is the InChIKey of 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal?
The InChIKey is UNQUNCRHOLEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O.C4H6O.C2H7N/c1-4-5-6-7-27-8-12-29(13-9-27)31-16-20-33(21-17-31)34-22-18-32(19-23-34)30-14-10-28(11-15-30)24-26(2)25-35-3;1-4(2)3-5;1-3-2/h8-9,12-13,16-17,20-21,26,28,30,32,34H,4-7,10-11,14-15,18-19,22-25H2,1-3H3;3H,1H2,2H3;3H,1-2H3.
What are the key properties of 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal?
1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal has a molecular weight of 589.95 g/mol, XLogP of 10.44, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal is sourced from PubChem (CID 142283201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).