2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid

C19H24O5 — CID 7013187

IUPAC2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)O)c(C)c2oc1=O
InChIInChI=1S/C19H24O5/c1-4-5-6-7-8-15-12(2)14-9-10-16(23-11-17(20)21)13(3)18(14)24-19(15)22/h9-10H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyXVWAHGIUZVRYQQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.00
Rot. Bonds8

About 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid

2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 7013187) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
PubChem CID7013187
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)O)c(C)c2oc1=O
InChIInChI=1S/C19H24O5/c1-4-5-6-7-8-15-12(2)14-9-10-16(23-11-17(20)21)13(3)18(14)24-19(15)22/h9-10H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyXVWAHGIUZVRYQQ-UHFFFAOYSA-N
XLogP4.00
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
CID 2030183
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
CID 44789775
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid (CID 7013187) is 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid is CCCCCCc1c(C)c2ccc(OCC(=O)O)c(C)c2oc1=O.
What is the InChIKey of 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is XVWAHGIUZVRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-5-6-7-8-15-12(2)14-9-10-16(23-11-17(20)21)13(3)18(14)24-19(15)22/h9-10H,4-8,11H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid?
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 332.40 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid is sourced from PubChem (CID 7013187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).