6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H16O4 — CID 58164198

IUPAC6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)CC(C(=O)O)CO2
InChIInChI=1S/C13H16O4/c1-8(2)17-11-3-4-12-9(6-11)5-10(7-16-12)13(14)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,14,15)
InChIKeySZHLETHQHGZDHZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds3

About 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid

6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 58164198) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID58164198
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)CC(C(=O)O)CO2
InChIInChI=1S/C13H16O4/c1-8(2)17-11-3-4-12-9(6-11)5-10(7-16-12)13(14)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,14,15)
InChIKeySZHLETHQHGZDHZ-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]propanoic acid
CID 119358196
(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 98119594
6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 47170033
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid
CID 119348268
6,7-dimethyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 82610365
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
2-[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]acetic acid
CID 119172257
6-(cyclopropylsulfamoyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 16788179
6-methoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120827730
3-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119350891
6-ethoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 120831058

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 58164198) is 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid is CC(C)Oc1ccc2c(c1)CC(C(=O)O)CO2.
What is the InChIKey of 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is SZHLETHQHGZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(2)17-11-3-4-12-9(6-11)5-10(7-16-12)13(14)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,14,15).
What are the key properties of 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58164198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).