(2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate

C21H24O6 — CID 123943733

IUPAC(2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)(O)C(CCCOc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H24O6/c1-2-20(22)26-16-21(23,24)19(27-18-12-7-4-8-13-18)14-9-15-25-17-10-5-3-6-11-17/h2-8,10-13,19,23-24H,1,9,14-16H2
InChIKeyCOXPPWVVZGSIBX-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.70
Rot. Bonds11

About (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate

(2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate (PubChem CID 123943733) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate
PubChem CID123943733
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)(O)C(CCCOc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H24O6/c1-2-20(22)26-16-21(23,24)19(27-18-12-7-4-8-13-18)14-9-15-25-17-10-5-3-6-11-17/h2-8,10-13,19,23-24H,1,9,14-16H2
InChIKeyCOXPPWVVZGSIBX-UHFFFAOYSA-N
XLogP2.70
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate
CID 158351128
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
(2-amino-3-phenoxypropyl) prop-2-enoate
CID 69463364
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
4-diphenoxyphosphoryloxybutyl prop-2-enoate
CID 164524984

Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate?
The IUPAC name of (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate (CID 123943733) is (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate.
What is the SMILES notation for (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate?
The canonical SMILES for (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate is C=CC(=O)OCC(O)(O)C(CCCOc1ccccc1)Oc1ccccc1.
What is the InChIKey of (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate?
The InChIKey is COXPPWVVZGSIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-2-20(22)26-16-21(23,24)19(27-18-12-7-4-8-13-18)14-9-15-25-17-10-5-3-6-11-17/h2-8,10-13,19,23-24H,1,9,14-16H2.
What are the key properties of (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate?
(2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate has a molecular weight of 372.42 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxy-3,6-diphenoxyhexyl) prop-2-enoate is sourced from PubChem (CID 123943733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).