(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid

C14H14O3 — CID 10513634

IUPAC(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
SMILESCC1(C)C=Cc2cc(/C=C/C(=O)O)ccc2O1
InChIInChI=1S/C14H14O3/c1-14(2)8-7-11-9-10(4-6-13(15)16)3-5-12(11)17-14/h3-9H,1-2H3,(H,15,16)/b6-4+
InChIKeyIHRUERBZEZCICE-GQCTYLIASA-N
MW230.26 g/mol
LogP2.97
Rot. Bonds2

About (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid

(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid (PubChem CID 10513634) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
PubChem CID10513634
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
SMILESCC1(C)C=Cc2cc(/C=C/C(=O)O)ccc2O1
InChIInChI=1S/C14H14O3/c1-14(2)8-7-11-9-10(4-6-13(15)16)3-5-12(11)17-14/h3-9H,1-2H3,(H,15,16)/b6-4+
InChIKeyIHRUERBZEZCICE-GQCTYLIASA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid (CID 10513634) is (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid is CC1(C)C=Cc2cc(/C=C/C(=O)O)ccc2O1.
What is the InChIKey of (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid?
The InChIKey is IHRUERBZEZCICE-GQCTYLIASA-N. The full InChI is InChI=1S/C14H14O3/c1-14(2)8-7-11-9-10(4-6-13(15)16)3-5-12(11)17-14/h3-9H,1-2H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid?
(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid is sourced from PubChem (CID 10513634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).