hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate

C22H24O4 — CID 156500319

IUPAChex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate
SMILESCCC=CCCOC(=O)c1ccccc1OC=C(OC)c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-4-5-11-16-25-22(23)19-14-9-10-15-20(19)26-17-21(24-2)18-12-7-6-8-13-18/h4-10,12-15,17H,3,11,16H2,1-2H3
InChIKeyCNOPRXTUFMRBGQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.22
Rot. Bonds9

About hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate

hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate (PubChem CID 156500319) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate.

Molecular Properties

Compound Namehex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate
PubChem CID156500319
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namehex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate
SMILESCCC=CCCOC(=O)c1ccccc1OC=C(OC)c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-4-5-11-16-25-22(23)19-14-9-10-15-20(19)26-17-21(24-2)18-12-7-6-8-13-18/h4-10,12-15,17H,3,11,16H2,1-2H3
InChIKeyCNOPRXTUFMRBGQ-UHFFFAOYSA-N
XLogP5.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hex-3-enyl 2-(phenylcarbamoyloxy)benzoate
CID 2870218
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
CID 2895573
bis[(Z)-hex-3-enyl] benzene-1,3-dicarboxylate
CID 91698045
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate
CID 174922445
hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate
CID 167438006
5,5-dimethoxypent-3-enyl benzoate
CID 135362399
[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
1-methoxybut-1-enylbenzene
CID 69305429
[(Z)-hex-3-enyl] 2-methyl-4-phenylpent-4-enoate
CID 168866624
[(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate
CID 30377287

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate?
The IUPAC name of hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate (CID 156500319) is hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate.
What is the SMILES notation for hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate?
The canonical SMILES for hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate is CCC=CCCOC(=O)c1ccccc1OC=C(OC)c1ccccc1.
What is the InChIKey of hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate?
The InChIKey is CNOPRXTUFMRBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-4-5-11-16-25-22(23)19-14-9-10-15-20(19)26-17-21(24-2)18-12-7-6-8-13-18/h4-10,12-15,17H,3,11,16H2,1-2H3.
What are the key properties of hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate?
hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate has a molecular weight of 352.43 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate is sourced from PubChem (CID 156500319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).