2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate

C20H28O2 — CID 91159150

IUPAC2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate
SMILESC=C(CC(CC)CCCC)C(=O)OC=C(C)c1ccccc1
InChIInChI=1S/C20H28O2/c1-5-7-11-18(6-2)14-16(3)20(21)22-15-17(4)19-12-9-8-10-13-19/h8-10,12-13,15,18H,3,5-7,11,14H2,1-2,4H3
InChIKeyKGTBWMNFFNAURI-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.75
Rot. Bonds9

About 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate

2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate (PubChem CID 91159150) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate.

Molecular Properties

Compound Name2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate
PubChem CID91159150
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate
SMILESC=C(CC(CC)CCCC)C(=O)OC=C(C)c1ccccc1
InChIInChI=1S/C20H28O2/c1-5-7-11-18(6-2)14-16(3)20(21)22-15-17(4)19-12-9-8-10-13-19/h8-10,12-13,15,18H,3,5-7,11,14H2,1-2,4H3
InChIKeyKGTBWMNFFNAURI-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-ethylnon-2-en-2-ylbenzene
CID 139888186
bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
CID 87087693
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875
4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
CID 150249445
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
CID 88764212
4-ethyl-1-phenyloctan-1-one
CID 63399594
(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury
CID 67726583
[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
CID 144959576
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67332717

Frequently Asked Questions

What is the IUPAC name of 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate?
The IUPAC name of 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate (CID 91159150) is 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate.
What is the SMILES notation for 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate?
The canonical SMILES for 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate is C=C(CC(CC)CCCC)C(=O)OC=C(C)c1ccccc1.
What is the InChIKey of 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate?
The InChIKey is KGTBWMNFFNAURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-7-11-18(6-2)14-16(3)20(21)22-15-17(4)19-12-9-8-10-13-19/h8-10,12-13,15,18H,3,5-7,11,14H2,1-2,4H3.
What are the key properties of 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate?
2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate has a molecular weight of 300.44 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate is sourced from PubChem (CID 91159150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).