[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C26H38O6 — CID 145412043

IUPAC[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CO)C1CCC(O/C=C\Oc2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C26H38O6/c1-3-4-5-6-21-7-11-24(12-8-21)30-15-16-31-25-13-9-22(10-14-25)23(18-28)19-32-26(29)20(2)17-27/h7-8,11-12,15-16,22-23,25,27-28H,2-6,9-10,13-14,17-19H2,1H3/b16-15-
InChIKeyCBOKUPOCJQRGBT-NXVVXOECSA-N
MW446.58 g/mol
LogP4.54
Rot. Bonds14

About [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145412043) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID145412043
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CO)C1CCC(O/C=C\Oc2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C26H38O6/c1-3-4-5-6-21-7-11-24(12-8-21)30-15-16-31-25-13-9-22(10-14-25)23(18-28)19-32-26(29)20(2)17-27/h7-8,11-12,15-16,22-23,25,27-28H,2-6,9-10,13-14,17-19H2,1H3/b16-15-
InChIKeyCBOKUPOCJQRGBT-NXVVXOECSA-N
XLogP4.54
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-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

[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245052
[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
CID 142281577
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245839
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
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-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 142281764
3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol
CID 138529468
[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
[2-[4-[4-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 145412043) is [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CO)C1CCC(O/C=C\Oc2ccc(CCCCC)cc2)CC1.
What is the InChIKey of [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is CBOKUPOCJQRGBT-NXVVXOECSA-N. The full InChI is InChI=1S/C26H38O6/c1-3-4-5-6-21-7-11-24(12-8-21)30-15-16-31-25-13-9-22(10-14-25)23(18-28)19-32-26(29)20(2)17-27/h7-8,11-12,15-16,22-23,25,27-28H,2-6,9-10,13-14,17-19H2,1H3/b16-15-.
What are the key properties of [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 446.58 g/mol, XLogP of 4.54, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145412043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).