octan-3-yl 2-methyl-3-phenylprop-2-enoate

C18H26O2 — CID 141377253

IUPACoctan-3-yl 2-methyl-3-phenylprop-2-enoate
SMILESCCCCCC(CC)OC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-4-6-8-13-17(5-2)20-18(19)15(3)14-16-11-9-7-10-12-16/h7,9-12,14,17H,4-6,8,13H2,1-3H3
InChIKeyLEUBBRAAPMWKNZ-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.99
Rot. Bonds8

About octan-3-yl 2-methyl-3-phenylprop-2-enoate

octan-3-yl 2-methyl-3-phenylprop-2-enoate (PubChem CID 141377253) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is octan-3-yl 2-methyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameoctan-3-yl 2-methyl-3-phenylprop-2-enoate
PubChem CID141377253
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Nameoctan-3-yl 2-methyl-3-phenylprop-2-enoate
SMILESCCCCCC(CC)OC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-4-6-8-13-17(5-2)20-18(19)15(3)14-16-11-9-7-10-12-16/h7,9-12,14,17H,4-6,8,13H2,1-3H3
InChIKeyLEUBBRAAPMWKNZ-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550
octan-3-yl benzoate
CID 12820016
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819
octan-3-yl 2-(2-phenylethenoxy)propanoate
CID 167438036
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one
CID 158698182
octan-3-yl 2-aminobenzoate
CID 135329802
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-methyl-3-phenylprop-2-enoate?
The IUPAC name of octan-3-yl 2-methyl-3-phenylprop-2-enoate (CID 141377253) is octan-3-yl 2-methyl-3-phenylprop-2-enoate.
What is the SMILES notation for octan-3-yl 2-methyl-3-phenylprop-2-enoate?
The canonical SMILES for octan-3-yl 2-methyl-3-phenylprop-2-enoate is CCCCCC(CC)OC(=O)C(C)=Cc1ccccc1.
What is the InChIKey of octan-3-yl 2-methyl-3-phenylprop-2-enoate?
The InChIKey is LEUBBRAAPMWKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-6-8-13-17(5-2)20-18(19)15(3)14-16-11-9-7-10-12-16/h7,9-12,14,17H,4-6,8,13H2,1-3H3.
What are the key properties of octan-3-yl 2-methyl-3-phenylprop-2-enoate?
octan-3-yl 2-methyl-3-phenylprop-2-enoate has a molecular weight of 274.40 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-methyl-3-phenylprop-2-enoate is sourced from PubChem (CID 141377253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).