(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid

C20H30O3 — CID 83958249

IUPAC(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H30O3/c1-7-8-15(12-19(21)22)16-9-10-18(23-13-14(2)3)17(11-16)20(4,5)6/h9-12,14H,7-8,13H2,1-6H3,(H,21,22)/b15-12+
InChIKeyIUKCMHZCDYABBW-NTCAYCPXSA-N
MW318.46 g/mol
LogP5.29
Rot. Bonds7

About (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid

(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid (PubChem CID 83958249) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
PubChem CID83958249
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H30O3/c1-7-8-15(12-19(21)22)16-9-10-18(23-13-14(2)3)17(11-16)20(4,5)6/h9-12,14H,7-8,13H2,1-6H3,(H,21,22)/b15-12+
InChIKeyIUKCMHZCDYABBW-NTCAYCPXSA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
CID 83957950
(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone
CID 82263950
(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
CID 83958708
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid
CID 70409059
1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one
CID 83934538
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid
CID 82049534
3-(4-butanoyloxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409104
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid?
The IUPAC name of (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid (CID 83958249) is (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid.
What is the SMILES notation for (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid?
The canonical SMILES for (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid is CCC/C(=C\C(=O)O)c1ccc(OCC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid?
The InChIKey is IUKCMHZCDYABBW-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-8-15(12-19(21)22)16-9-10-18(23-13-14(2)3)17(11-16)20(4,5)6/h9-12,14H,7-8,13H2,1-6H3,(H,21,22)/b15-12+.
What are the key properties of (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid?
(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid is sourced from PubChem (CID 83958249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).