3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid

C14H16O3 — CID 91527429

IUPAC3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid
SMILESCC1(C)Oc2ccccc2CC1C=CC(=O)O
InChIInChI=1S/C14H16O3/c1-14(2)11(7-8-13(15)16)9-10-5-3-4-6-12(10)17-14/h3-8,11H,9H2,1-2H3,(H,15,16)
InChIKeyLMHKGSAEDLTKNO-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds2

About 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid

3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid (PubChem CID 91527429) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid
PubChem CID91527429
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid
SMILESCC1(C)Oc2ccccc2CC1C=CC(=O)O
InChIInChI=1S/C14H16O3/c1-14(2)11(7-8-13(15)16)9-10-5-3-4-6-12(10)17-14/h3-8,11H,9H2,1-2H3,(H,15,16)
InChIKeyLMHKGSAEDLTKNO-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethyl-3,4-dihydrochromen-3-yl)ethanone
CID 172679993
(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid
CID 96893072
(2,2-dimethyl-3,4-dihydrochromen-3-yl) 2-amino-2-methylpropanoate
CID 175925706
methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate
CID 54420076
(E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoic acid
CID 14347540
(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247
methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate
CID 54254889
(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
but-2-enedioic acid;1-(2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydroimidazole
CID 70436617
3,4-dihydrochromene-2,2-dicarboxylic acid
CID 67576895
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid
CID 66365369
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76937693

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid (CID 91527429) is 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid is CC1(C)Oc2ccccc2CC1C=CC(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid?
The InChIKey is LMHKGSAEDLTKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2)11(7-8-13(15)16)9-10-5-3-4-6-12(10)17-14/h3-8,11H,9H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid?
3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 91527429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).