2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid

C17H18O4 — CID 123570420

IUPAC2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCC1C=C(C2CC(O)Oc3ccc(C(=O)O)cc32)C=CC1
InChIInChI=1S/C17H18O4/c1-10-3-2-4-11(7-10)13-9-16(18)21-15-6-5-12(17(19)20)8-14(13)15/h2,4-8,10,13,16,18H,3,9H2,1H3,(H,19,20)
InChIKeyFTMADOPXHYLXKJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.09
Rot. Bonds2

About 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid

2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 123570420) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID123570420
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCC1C=C(C2CC(O)Oc3ccc(C(=O)O)cc32)C=CC1
InChIInChI=1S/C17H18O4/c1-10-3-2-4-11(7-10)13-9-16(18)21-15-6-5-12(17(19)20)8-14(13)15/h2,4-8,10,13,16,18H,3,9H2,1H3,(H,19,20)
InChIKeyFTMADOPXHYLXKJ-UHFFFAOYSA-N
XLogP3.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 123570420) is 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid is CC1C=C(C2CC(O)Oc3ccc(C(=O)O)cc32)C=CC1.
What is the InChIKey of 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is FTMADOPXHYLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-10-3-2-4-11(7-10)13-9-16(18)21-15-6-5-12(17(19)20)8-14(13)15/h2,4-8,10,13,16,18H,3,9H2,1H3,(H,19,20).
What are the key properties of 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(3-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 123570420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).