3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid

C14H16O3 — CID 79428492

IUPAC3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESC=C(C)CC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C14H16O3/c1-10(2)7-14(13(15)16)8-11-5-3-4-6-12(11)17-9-14/h3-6H,1,7-9H2,2H3,(H,15,16)
InChIKeyXNDDQSUYQPXNJD-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds3

About 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid

3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 79428492) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID79428492
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESC=C(C)CC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C14H16O3/c1-10(2)7-14(13(15)16)8-11-5-3-4-6-12(11)17-9-14/h3-6H,1,7-9H2,2H3,(H,15,16)
InChIKeyXNDDQSUYQPXNJD-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429352
3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429351
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid
CID 107902547
3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65407559
3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65406792
3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429443
3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 82871618
3-[2-(1-methylimidazol-2-yl)ethyl]-2,4-dihydrochromene-3-carboxylic acid
CID 114532606
[(3R)-3-methyl-2,4-dihydrochromen-3-yl]methanol
CID 132962049
(3S)-3-methyl-2,4-dihydrochromen-3-ol
CID 163222084
3-methyl-2,4-dihydrochromen-3-ol
CID 71345229

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid (CID 79428492) is 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid is C=C(C)CC1(C(=O)O)COc2ccccc2C1.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is XNDDQSUYQPXNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(2)7-14(13(15)16)8-11-5-3-4-6-12(11)17-9-14/h3-6H,1,7-9H2,2H3,(H,15,16).
What are the key properties of 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid?
3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 79428492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).