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

C36H50O6 — CID 145411726

IUPAC[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CO)CCC1CCC(c2ccc(-c3ccc(CCCCC)cc3)cc2)CC1
InChIInChI=1S/C32H44O4.C4H6O2/c1-3-4-5-6-25-9-13-28(14-10-25)30-17-19-31(20-18-30)29-15-11-26(12-16-29)7-8-27(22-34)23-36-32(35)24(2)21-33;1-4(2-5)3-6/h9-10,13-14,17-20,26-27,29,33-34H,2-8,11-12,15-16,21-23H2,1H3;2,6H,1,3H2
InChIKeyYYMDDAPAGDQLAH-UHFFFAOYSA-N
MW578.79 g/mol
LogP6.57
Rot. Bonds16

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

[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal (PubChem CID 145411726) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
PubChem CID145411726
Molecular FormulaC36H50O6
Molecular Weight578.79 g/mol
Exact Mass578.36
IUPAC Name[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CO)CCC1CCC(c2ccc(-c3ccc(CCCCC)cc3)cc2)CC1
InChIInChI=1S/C32H44O4.C4H6O2/c1-3-4-5-6-25-9-13-28(14-10-25)30-17-19-31(20-18-30)29-15-11-26(12-16-29)7-8-27(22-34)23-36-32(35)24(2)21-33;1-4(2-5)3-6/h9-10,13-14,17-20,26-27,29,33-34H,2-8,11-12,15-16,21-23H2,1H3;2,6H,1,3H2
InChIKeyYYMDDAPAGDQLAH-UHFFFAOYSA-N
XLogP6.57
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.57
H-Bond Donors ≤ 53
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)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
CID 145411920
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate
CID 158194890
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411556
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The IUPAC name of [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal (CID 145411726) is [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal.
What is the SMILES notation for [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The canonical SMILES for [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal is C=C(C=O)CO.C=C(CO)C(=O)OCC(CO)CCC1CCC(c2ccc(-c3ccc(CCCCC)cc3)cc2)CC1.
What is the InChIKey of [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The InChIKey is YYMDDAPAGDQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4.C4H6O2/c1-3-4-5-6-25-9-13-28(14-10-25)30-17-19-31(20-18-30)29-15-11-26(12-16-29)7-8-27(22-34)23-36-32(35)24(2)21-33;1-4(2-5)3-6/h9-10,13-14,17-20,26-27,29,33-34H,2-8,11-12,15-16,21-23H2,1H3;2,6H,1,3H2.
What are the key properties of [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal has a molecular weight of 578.79 g/mol, XLogP of 6.57, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal is sourced from PubChem (CID 145411726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).