2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal

C32H50O5 — CID 142281276

IUPAC2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal
SMILESC/C=C/CCc1ccc(C2CCC(CC(CCO)CCOC)CC2)cc1.C=C(C)C=O.C=C(C=O)CO
InChIInChI=1S/C24H38O2.C4H6O2.C4H6O/c1-3-4-5-6-20-7-11-23(12-8-20)24-13-9-21(10-14-24)19-22(15-17-25)16-18-26-2;1-4(2-5)3-6;1-4(2)3-5/h3-4,7-8,11-12,21-22,24-25H,5-6,9-10,13-19H2,1-2H3;2,6H,1,3H2;3H,1H2,2H3/b4-3+;;
InChIKeyBHDIGHUYBOOZJS-CZEFNJPISA-N
MW514.75 g/mol
LogP6.39
Rot. Bonds14

About 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal

2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal (PubChem CID 142281276) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal
PubChem CID142281276
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal
SMILESC/C=C/CCc1ccc(C2CCC(CC(CCO)CCOC)CC2)cc1.C=C(C)C=O.C=C(C=O)CO
InChIInChI=1S/C24H38O2.C4H6O2.C4H6O/c1-3-4-5-6-20-7-11-23(12-8-20)24-13-9-21(10-14-24)19-22(15-17-25)16-18-26-2;1-4(2-5)3-6;1-4(2)3-5/h3-4,7-8,11-12,21-22,24-25H,5-6,9-10,13-19H2,1-2H3;2,6H,1,3H2;3H,1H2,2H3/b4-3+;;
InChIKeyBHDIGHUYBOOZJS-CZEFNJPISA-N
XLogP6.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
3-[[4-(3-ethyl-4-pentylphenyl)cyclohexyl]methyl]-5-methoxypentan-1-ol
CID 138529425
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245200
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate
CID 134245232
2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
CID 142282721
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525415
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
CID 142283201
1-[(E)-pent-3-enyl]-4-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 58698248

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal?
The IUPAC name of 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal (CID 142281276) is 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal is C/C=C/CCc1ccc(C2CCC(CC(CCO)CCOC)CC2)cc1.C=C(C)C=O.C=C(C=O)CO.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal?
The InChIKey is BHDIGHUYBOOZJS-CZEFNJPISA-N. The full InChI is InChI=1S/C24H38O2.C4H6O2.C4H6O/c1-3-4-5-6-20-7-11-23(12-8-20)24-13-9-21(10-14-24)19-22(15-17-25)16-18-26-2;1-4(2-5)3-6;1-4(2)3-5/h3-4,7-8,11-12,21-22,24-25H,5-6,9-10,13-19H2,1-2H3;2,6H,1,3H2;3H,1H2,2H3/b4-3+;;.
What are the key properties of 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal?
2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal has a molecular weight of 514.75 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enal;5-methoxy-3-[[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]methyl]pentan-1-ol;2-methylprop-2-enal is sourced from PubChem (CID 142281276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).