[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate

C24H36O7 — CID 67511890

IUPAC[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCC1CCC(COCC(O)COc2ccccc2)CC1
InChIInChI=1S/C24H36O7/c1-18(2)24(27)31-17-22(26)15-29-13-20-10-8-19(9-11-20)12-28-14-21(25)16-30-23-6-4-3-5-7-23/h3-7,19-22,25-26H,1,8-17H2,2H3
InChIKeyCZSOXBJJWODZDB-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.75
Rot. Bonds14

About [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate (PubChem CID 67511890) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
PubChem CID67511890
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCC1CCC(COCC(O)COc2ccccc2)CC1
InChIInChI=1S/C24H36O7/c1-18(2)24(27)31-17-22(26)15-29-13-20-10-8-19(9-11-20)12-28-14-21(25)16-30-23-6-4-3-5-7-23/h3-7,19-22,25-26H,1,8-17H2,2H3
InChIKeyCZSOXBJJWODZDB-UHFFFAOYSA-N
XLogP2.75
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
CID 149436973
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
2-[[4-[(4-phenylphenoxy)methyl]cyclohexyl]methoxy]ethyl 2-methylprop-2-enoate
CID 58141884
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
1-[4-(aminomethyl)phenoxy]-3-(cyclopropylmethoxy)propan-2-ol
CID 43531580
[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[2-hydroxy-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 140652815
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
CID 160827387

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate (CID 67511890) is [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COCC1CCC(COCC(O)COc2ccccc2)CC1.
What is the InChIKey of [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is CZSOXBJJWODZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O7/c1-18(2)24(27)31-17-22(26)15-29-13-20-10-8-19(9-11-20)12-28-14-21(25)16-30-23-6-4-3-5-7-23/h3-7,19-22,25-26H,1,8-17H2,2H3.
What are the key properties of [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 436.55 g/mol, XLogP of 2.75, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67511890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).