2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C39H56O6 — CID 145411779

IUPAC2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CCC1CCC(c2ccc(CCc3ccc(CCCCC)cc3)cc2)CC1)COC
InChIInChI=1S/C35H50O4.C4H6O2/c1-4-5-6-7-28-8-10-29(11-9-28)12-13-30-16-20-33(21-17-30)34-22-18-31(19-23-34)14-15-32(25-38-3)26-39-35(37)27(2)24-36;1-4(2-5)3-6/h8-11,16-17,20-21,31-32,34,36H,2,4-7,12-15,18-19,22-26H2,1,3H3;2,6H,1,3H2
InChIKeyIEIRLOJRLFHNCY-UHFFFAOYSA-N
MW620.87 g/mol
LogP7.35
Rot. Bonds19

About 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate

2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411779) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID145411779
Molecular FormulaC39H56O6
Molecular Weight620.87 g/mol
Exact Mass620.41
IUPAC Name2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CCC1CCC(c2ccc(CCc3ccc(CCCCC)cc3)cc2)CC1)COC
InChIInChI=1S/C35H50O4.C4H6O2/c1-4-5-6-7-28-8-10-29(11-9-28)12-13-30-16-20-33(21-17-30)34-22-18-31(19-23-34)14-15-32(25-38-3)26-39-35(37)27(2)24-36;1-4(2-5)3-6/h8-11,16-17,20-21,31-32,34,36H,2,4-7,12-15,18-19,22-26H2,1,3H3;2,6H,1,3H2
InChIKeyIEIRLOJRLFHNCY-UHFFFAOYSA-N
XLogP7.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711016
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411556

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411779) is 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C=O)CO.C=C(CO)C(=O)OCC(CCC1CCC(c2ccc(CCc3ccc(CCCCC)cc3)cc2)CC1)COC.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is IEIRLOJRLFHNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O4.C4H6O2/c1-4-5-6-7-28-8-10-29(11-9-28)12-13-30-16-20-33(21-17-30)34-22-18-31(19-23-34)14-15-32(25-38-3)26-39-35(37)27(2)24-36;1-4(2-5)3-6/h8-11,16-17,20-21,31-32,34,36H,2,4-7,12-15,18-19,22-26H2,1,3H3;2,6H,1,3H2.
What are the key properties of 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 620.87 g/mol, XLogP of 7.35, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).