3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid

C18H24O5 — CID 139651165

IUPAC3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid
SMILESCCCCC(CC)COC(=Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C18H24O5/c1-3-5-6-13(4-2)11-21-17(18(19)20)10-14-7-8-15-16(9-14)23-12-22-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,20)
InChIKeyPKSUNJVATUJVCL-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.07
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid

3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid (PubChem CID 139651165) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid
PubChem CID139651165
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid
SMILESCCCCC(CC)COC(=Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C18H24O5/c1-3-5-6-13(4-2)11-21-17(18(19)20)10-14-7-8-15-16(9-14)23-12-22-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,20)
InChIKeyPKSUNJVATUJVCL-UHFFFAOYSA-N
XLogP4.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543556
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide
CID 131741744
3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid
CID 54232446
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
2-ethylhexyl 4-formylbenzoate
CID 138566584
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid (CID 139651165) is 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid is CCCCC(CC)COC(=Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid?
The InChIKey is PKSUNJVATUJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-5-6-13(4-2)11-21-17(18(19)20)10-14-7-8-15-16(9-14)23-12-22-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid?
3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid is sourced from PubChem (CID 139651165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).