[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate

C30H40O4 — CID 134246772

IUPAC[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(CCCCC)cc3)cc2)CO1
InChIInChI=1S/C30H40O4/c1-4-5-6-7-23-8-10-25(11-9-23)26-12-14-27(15-13-26)28-16-17-29(33-21-28)18-24(19-31)20-34-30(32)22(2)3/h8-15,24,28-29,31H,2,4-7,16-21H2,1,3H3
InChIKeyNNUGOAYKJCTYTB-UHFFFAOYSA-N
MW464.65 g/mol
LogP6.47
Rot. Bonds12

About [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate

[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate (PubChem CID 134246772) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
PubChem CID134246772
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(CCCCC)cc3)cc2)CO1
InChIInChI=1S/C30H40O4/c1-4-5-6-7-23-8-10-25(11-9-23)26-12-14-27(15-13-26)28-16-17-29(33-21-28)18-24(19-31)20-34-30(32)22(2)3/h8-15,24,28-29,31H,2,4-7,16-21H2,1,3H3
InChIKeyNNUGOAYKJCTYTB-UHFFFAOYSA-N
XLogP6.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.47
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'}

Analyze [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246571
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529255
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[5-[4-(6-pentylnaphthalen-2-yl)phenyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244453
[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
[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277106
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate (CID 134246772) is [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(CCCCC)cc3)cc2)CO1.
What is the InChIKey of [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate?
The InChIKey is NNUGOAYKJCTYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-4-5-6-7-23-8-10-25(11-9-23)26-12-14-27(15-13-26)28-16-17-29(33-21-28)18-24(19-31)20-34-30(32)22(2)3/h8-15,24,28-29,31H,2,4-7,16-21H2,1,3H3.
What are the key properties of [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate?
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate has a molecular weight of 464.65 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).