2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal

C34H50O3 — CID 142282835

IUPAC2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCc1ccc(-c2ccc(C3CCC(CC(CO)COC)C(CC)C3)cc2)cc1
InChIInChI=1S/C30H44O2.C4H6O/c1-4-6-7-8-23-9-11-26(12-10-23)27-13-15-28(16-14-27)30-18-17-29(25(5-2)20-30)19-24(21-31)22-32-3;1-4(2)3-5/h9-16,24-25,29-31H,4-8,17-22H2,1-3H3;3H,1H2,2H3
InChIKeyHMYRGLQGBJBWHY-UHFFFAOYSA-N
MW506.77 g/mol
LogP8.40
Rot. Bonds13

About 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal

2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal (PubChem CID 142282835) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal.

Molecular Properties

Compound Name2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
PubChem CID142282835
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCc1ccc(-c2ccc(C3CCC(CC(CO)COC)C(CC)C3)cc2)cc1
InChIInChI=1S/C30H44O2.C4H6O/c1-4-6-7-8-23-9-11-26(12-10-23)27-13-15-28(16-14-27)30-18-17-29(25(5-2)20-30)19-24(21-31)22-32-3;1-4(2)3-5/h9-16,24-25,29-31H,4-8,17-22H2,1-3H3;3H,1H2,2H3
InChIKeyHMYRGLQGBJBWHY-UHFFFAOYSA-N
XLogP8.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 58.40
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'}

Analyze 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal with MolForge

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Related Compounds

1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
CID 142283201
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
CID 142282721
[2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate
CID 145411414
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529255
2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate
CID 145412026
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol
CID 142282447

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal?
The IUPAC name of 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal (CID 142282835) is 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal.
What is the SMILES notation for 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal?
The canonical SMILES for 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal is C=C(C)C=O.CCCCCc1ccc(-c2ccc(C3CCC(CC(CO)COC)C(CC)C3)cc2)cc1.
What is the InChIKey of 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal?
The InChIKey is HMYRGLQGBJBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2.C4H6O/c1-4-6-7-8-23-9-11-26(12-10-23)27-13-15-28(16-14-27)30-18-17-29(25(5-2)20-30)19-24(21-31)22-32-3;1-4(2)3-5/h9-16,24-25,29-31H,4-8,17-22H2,1-3H3;3H,1H2,2H3.
What are the key properties of 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal?
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal has a molecular weight of 506.77 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal is sourced from PubChem (CID 142282835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).