octan-3-yl 2-(2-phenylethenoxy)propanoate

C19H28O3 — CID 167438036

IUPACoctan-3-yl 2-(2-phenylethenoxy)propanoate
SMILESCCCCCC(CC)OC(=O)C(C)OC=Cc1ccccc1
InChIInChI=1S/C19H28O3/c1-4-6-8-13-18(5-2)22-19(20)16(3)21-15-14-17-11-9-7-10-12-17/h7,9-12,14-16,18H,4-6,8,13H2,1-3H3
InChIKeyYEQLCTRNGITTJW-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.96
Rot. Bonds10

About octan-3-yl 2-(2-phenylethenoxy)propanoate

octan-3-yl 2-(2-phenylethenoxy)propanoate (PubChem CID 167438036) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is octan-3-yl 2-(2-phenylethenoxy)propanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-(2-phenylethenoxy)propanoate
PubChem CID167438036
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameoctan-3-yl 2-(2-phenylethenoxy)propanoate
SMILESCCCCCC(CC)OC(=O)C(C)OC=Cc1ccccc1
InChIInChI=1S/C19H28O3/c1-4-6-8-13-18(5-2)22-19(20)16(3)21-15-14-17-11-9-7-10-12-17/h7,9-12,14-16,18H,4-6,8,13H2,1-3H3
InChIKeyYEQLCTRNGITTJW-UHFFFAOYSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl 2-methyl-3-phenylprop-2-enoate
CID 141377253
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819
octan-3-yl benzoate
CID 12820016
[(Z)-hex-3-enyl] 2-(2-phenylethenoxy)propanoate
CID 167437987
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
nonan-3-yl 2-methylpropanoate
CID 141408471
octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
CID 150364577
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-(2-phenylethenoxy)propanoate?
The IUPAC name of octan-3-yl 2-(2-phenylethenoxy)propanoate (CID 167438036) is octan-3-yl 2-(2-phenylethenoxy)propanoate.
What is the SMILES notation for octan-3-yl 2-(2-phenylethenoxy)propanoate?
The canonical SMILES for octan-3-yl 2-(2-phenylethenoxy)propanoate is CCCCCC(CC)OC(=O)C(C)OC=Cc1ccccc1.
What is the InChIKey of octan-3-yl 2-(2-phenylethenoxy)propanoate?
The InChIKey is YEQLCTRNGITTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-4-6-8-13-18(5-2)22-19(20)16(3)21-15-14-17-11-9-7-10-12-17/h7,9-12,14-16,18H,4-6,8,13H2,1-3H3.
What are the key properties of octan-3-yl 2-(2-phenylethenoxy)propanoate?
octan-3-yl 2-(2-phenylethenoxy)propanoate has a molecular weight of 304.43 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-(2-phenylethenoxy)propanoate is sourced from PubChem (CID 167438036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).