4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid

C14H16O4 — CID 114996160

IUPAC4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid
SMILESCC=CCOC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C14H16O4/c1-2-3-9-18-14(13(15)16)8-10-17-12-7-5-4-6-11(12)14/h2-7H,8-10H2,1H3,(H,15,16)
InChIKeyOVXUATOWJHGACE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.34
Rot. Bonds4

About 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid

4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 114996160) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid
PubChem CID114996160
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid
SMILESCC=CCOC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C14H16O4/c1-2-3-9-18-14(13(15)16)8-10-17-12-7-5-4-6-11(12)14/h2-7H,8-10H2,1H3,(H,15,16)
InChIKeyOVXUATOWJHGACE-UHFFFAOYSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Xanthene-9-carboxylic acid
CID 65736
methyl 9H-xanthene-9-carboxylate
CID 699662
3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
CID 2723665
(S)-3-{4-[3-(Biphenyl-4-yloxy)-propoxy]-phenyl}-2-methoxy-propionic acid
CID 10223023
2-Ethyl-7-[3-(4-phenoxy-phenoxy)-propoxy]-chroman-2-carboxylic acid
CID 10225731
2-Ethoxy-3-{4-[2-(9H-xanthen-9-yl)ethoxy]phenyl}propionic acid
CID 11811825
2-Methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443245
[4-Methoxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yl)-phenyl]-acetic acid
CID 44340567
2-Phenoxy-2-phenylacetic acid
CID 18384
3,4-Dihydro-2H-1-benzopyran-4-carboxylic acid
CID 188669
2-Ethoxyphenylacetic Acid
CID 144397
2-O-ethyl 3-O,4-O-dimethyl 2H-chromene-2,3,4-tricarboxylate
CID 11197988

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid (CID 114996160) is 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid is CC=CCOC1(C(=O)O)CCOc2ccccc21.
What is the InChIKey of 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is OVXUATOWJHGACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-9-18-14(13(15)16)8-10-17-12-7-5-4-6-11(12)14/h2-7H,8-10H2,1H3,(H,15,16).
What are the key properties of 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid?
4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoxy-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 114996160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).