1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid

C16H17NO4 — CID 174976086

IUPAC1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid
SMILESC=CC(=O)OC(C)(C)Cc1c2ccccc2cn1C(=O)O
InChIInChI=1S/C16H17NO4/c1-4-14(18)21-16(2,3)9-13-12-8-6-5-7-11(12)10-17(13)15(19)20/h4-8,10H,1,9H2,2-3H3,(H,19,20)
InChIKeyRKIYTRRXZSKWHF-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.22
Rot. Bonds4

About 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid

1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid (PubChem CID 174976086) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid
PubChem CID174976086
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid
SMILESC=CC(=O)OC(C)(C)Cc1c2ccccc2cn1C(=O)O
InChIInChI=1S/C16H17NO4/c1-4-14(18)21-16(2,3)9-13-12-8-6-5-7-11(12)10-17(13)15(19)20/h4-8,10H,1,9H2,2-3H3,(H,19,20)
InChIKeyRKIYTRRXZSKWHF-UHFFFAOYSA-N
XLogP3.22
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
CID 59482831
naphthalen-1-yl prop-2-enoate
CID 10192638
(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate
CID 166992920
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
CID 59482774
2-(2-methyl-2-prop-2-enoyloxypropyl)-1,3-oxazole-5-carboxylic acid
CID 174850049
phenanthrene;prop-2-enoic acid
CID 88600118
3-phenylpentan-3-yl prop-2-enoate
CID 22709184
naphthalen-1-ylsulfonyl prop-2-eneperoxoate
CID 141219557
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
CID 20643698
tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene
CID 174427640

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid (CID 174976086) is 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid is C=CC(=O)OC(C)(C)Cc1c2ccccc2cn1C(=O)O.
What is the InChIKey of 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid?
The InChIKey is RKIYTRRXZSKWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-14(18)21-16(2,3)9-13-12-8-6-5-7-11(12)10-17(13)15(19)20/h4-8,10H,1,9H2,2-3H3,(H,19,20).
What are the key properties of 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid?
1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid is sourced from PubChem (CID 174976086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).