2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal

C38H62O5 — CID 142282358

IUPAC2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(C=O)CO.CCCCCc1ccc(C2CCC(C3CCC(CCC(COC)COC)CC3)CC2)cc1
InChIInChI=1S/C30H50O2.C4H6O2.C4H6O/c1-4-5-6-7-24-10-14-27(15-11-24)29-18-20-30(21-19-29)28-16-12-25(13-17-28)8-9-26(22-31-2)23-32-3;1-4(2-5)3-6;1-4(2)3-5/h10-11,14-15,25-26,28-30H,4-9,12-13,16-23H2,1-3H3;2,6H,1,3H2;3H,1H2,2H3
InChIKeyPIQMVQMVJGIEOV-UHFFFAOYSA-N
MW598.91 g/mol
LogP8.68
Rot. Bonds16

About 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal

2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal (PubChem CID 142282358) has the molecular formula C38H62O5 and a molecular weight of 598.91 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
PubChem CID142282358
Molecular FormulaC38H62O5
Molecular Weight598.91 g/mol
Exact Mass598.46
IUPAC Name2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(C=O)CO.CCCCCc1ccc(C2CCC(C3CCC(CCC(COC)COC)CC3)CC2)cc1
InChIInChI=1S/C30H50O2.C4H6O2.C4H6O/c1-4-5-6-7-24-10-14-27(15-11-24)29-18-20-30(21-19-29)28-16-12-25(13-17-28)8-9-26(22-31-2)23-32-3;1-4(2-5)3-6;1-4(2)3-5/h10-11,14-15,25-26,28-30H,4-9,12-13,16-23H2,1-3H3;2,6H,1,3H2;3H,1H2,2H3
InChIKeyPIQMVQMVJGIEOV-UHFFFAOYSA-N
XLogP8.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
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-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
CID 142283201
[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate
CID 138529164
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
1-(4-heptylcyclohexyl)-4-methoxybenzene;2-(hydroxymethyl)prop-2-enal
CID 142282298
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal?
The IUPAC name of 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal (CID 142282358) is 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal is C=C(C)C=O.C=C(C=O)CO.CCCCCc1ccc(C2CCC(C3CCC(CCC(COC)COC)CC3)CC2)cc1.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal?
The InChIKey is PIQMVQMVJGIEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2.C4H6O2.C4H6O/c1-4-5-6-7-24-10-14-27(15-11-24)29-18-20-30(21-19-29)28-16-12-25(13-17-28)8-9-26(22-31-2)23-32-3;1-4(2-5)3-6;1-4(2)3-5/h10-11,14-15,25-26,28-30H,4-9,12-13,16-23H2,1-3H3;2,6H,1,3H2;3H,1H2,2H3.
What are the key properties of 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal?
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal has a molecular weight of 598.91 g/mol, XLogP of 8.68, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal is sourced from PubChem (CID 142282358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).