2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid

C18H24O4 — CID 70257743

IUPAC2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid
SMILESC=C(CC(CC)(C(=O)O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O4/c1-6-18(16(20)21,14-10-8-7-9-11-14)12-13(2)15(19)22-17(3,4)5/h7-11H,2,6,12H2,1,3-5H3,(H,20,21)
InChIKeyHSCWXTMCSKSNFA-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.71
Rot. Bonds6

About 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid

2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid (PubChem CID 70257743) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid
PubChem CID70257743
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid
SMILESC=C(CC(CC)(C(=O)O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O4/c1-6-18(16(20)21,14-10-8-7-9-11-14)12-13(2)15(19)22-17(3,4)5/h7-11H,2,6,12H2,1,3-5H3,(H,20,21)
InChIKeyHSCWXTMCSKSNFA-UHFFFAOYSA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695204
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
5-ethyl-2-methyl-5-phenylhept-1-en-4-one
CID 79179964
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
4-ethyl-4-phenylhexan-3-one
CID 63083231
(3-carboxy-3-phenylpentyl)-methylazanium
CID 143227048
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 106489417
2-ethyl-6-methyl-2-phenylheptanoic acid
CID 83158043

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid?
The IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid (CID 70257743) is 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid?
The canonical SMILES for 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid is C=C(CC(CC)(C(=O)O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid?
The InChIKey is HSCWXTMCSKSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-6-18(16(20)21,14-10-8-7-9-11-14)12-13(2)15(19)22-17(3,4)5/h7-11H,2,6,12H2,1,3-5H3,(H,20,21).
What are the key properties of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid?
2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid is sourced from PubChem (CID 70257743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).