[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate

C29H46O4 — CID 145411512

IUPAC[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCCC)(COC)C1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C29H46O4/c1-5-7-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)29(21-32-4,19-8-6-2)22-33-28(31)23(3)20-30/h11-14,26-27,30H,3,5-10,15-22H2,1-2,4H3
InChIKeyZDYPXCLBHJEGCY-UHFFFAOYSA-N
MW458.68 g/mol
LogP6.61
Rot. Bonds15

About [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate

[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411512) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID145411512
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCCC)(COC)C1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C29H46O4/c1-5-7-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)29(21-32-4,19-8-6-2)22-33-28(31)23(3)20-30/h11-14,26-27,30H,3,5-10,15-22H2,1-2,4H3
InChIKeyZDYPXCLBHJEGCY-UHFFFAOYSA-N
XLogP6.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711016
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-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411625
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529465
[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529811
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[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
[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246668
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411512) is [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCCC)(COC)C1CCC(c2ccc(CCCCC)cc2)CC1.
What is the InChIKey of [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is ZDYPXCLBHJEGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O4/c1-5-7-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)29(21-32-4,19-8-6-2)22-33-28(31)23(3)20-30/h11-14,26-27,30H,3,5-10,15-22H2,1-2,4H3.
What are the key properties of [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 458.68 g/mol, XLogP of 6.61, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).