[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal

C37H53FO5 — CID 145411953

IUPAC[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C)C(=O)OCC(CO)CCCCC1CCC(CCc2ccc3cc(CCCCF)ccc3c2)CC1.C=C(C=O)CO
InChIInChI=1S/C33H47FO3.C4H6O2/c1-25(2)33(36)37-24-30(23-35)9-4-3-7-26-10-12-27(13-11-26)14-15-29-17-19-31-21-28(8-5-6-20-34)16-18-32(31)22-29;1-4(2-5)3-6/h16-19,21-22,26-27,30,35H,1,3-15,20,23-24H2,2H3;2,6H,1,3H2
InChIKeyHMRNCSHVZOIKAN-UHFFFAOYSA-N
MW596.82 g/mol
LogP7.89
Rot. Bonds18

About [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal

[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal (PubChem CID 145411953) has the molecular formula C37H53FO5 and a molecular weight of 596.82 g/mol. Its IUPAC name is [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal.

Molecular Properties

Compound Name[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
PubChem CID145411953
Molecular FormulaC37H53FO5
Molecular Weight596.82 g/mol
Exact Mass596.39
IUPAC Name[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C)C(=O)OCC(CO)CCCCC1CCC(CCc2ccc3cc(CCCCF)ccc3c2)CC1.C=C(C=O)CO
InChIInChI=1S/C33H47FO3.C4H6O2/c1-25(2)33(36)37-24-30(23-35)9-4-3-7-26-10-12-27(13-11-26)14-15-29-17-19-31-21-28(8-5-6-20-34)16-18-32(31)22-29;1-4(2-5)3-6/h16-19,21-22,26-27,30,35H,1,3-15,20,23-24H2,2H3;2,6H,1,3H2
InChIKeyHMRNCSHVZOIKAN-UHFFFAOYSA-N
XLogP7.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 57.89
H-Bond Donors ≤ 52
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

[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245269
[2-[[4-[4-[2-[4-(4-fluorobutyl)cyclohexyl]ethyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246562
[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246556
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
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)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]-6-[6-[2-(6-pentylnaphthalen-2-yl)ethyl]oxan-3-yl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645885
[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134244646
[2-(2-methylprop-2-enoyloxymethyl)-6-[4-[2-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)ethyl]phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245268

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The IUPAC name of [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal (CID 145411953) is [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal.
What is the SMILES notation for [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The canonical SMILES for [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal is C=C(C)C(=O)OCC(CO)CCCCC1CCC(CCc2ccc3cc(CCCCF)ccc3c2)CC1.C=C(C=O)CO.
What is the InChIKey of [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The InChIKey is HMRNCSHVZOIKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FO3.C4H6O2/c1-25(2)33(36)37-24-30(23-35)9-4-3-7-26-10-12-27(13-11-26)14-15-29-17-19-31-21-28(8-5-6-20-34)16-18-32(31)22-29;1-4(2-5)3-6/h16-19,21-22,26-27,30,35H,1,3-15,20,23-24H2,2H3;2,6H,1,3H2.
What are the key properties of [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal has a molecular weight of 596.82 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal is sourced from PubChem (CID 145411953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).