2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid

C17H20O4 — CID 139756017

IUPAC2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid
SMILESCCCCCCc1ccc2c(c1)C(=O)C(=CC(=O)O)CO2
InChIInChI=1S/C17H20O4/c1-2-3-4-5-6-12-7-8-15-14(9-12)17(20)13(11-21-15)10-16(18)19/h7-10H,2-6,11H2,1H3,(H,18,19)
InChIKeyHJEBMRHVGVUEJU-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.40
Rot. Bonds6

About 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid

2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid (PubChem CID 139756017) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid
PubChem CID139756017
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid
SMILESCCCCCCc1ccc2c(c1)C(=O)C(=CC(=O)O)CO2
InChIInChI=1S/C17H20O4/c1-2-3-4-5-6-12-7-8-15-14(9-12)17(20)13(11-21-15)10-16(18)19/h7-10H,2-6,11H2,1H3,(H,18,19)
InChIKeyHJEBMRHVGVUEJU-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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6-ethyl-3-methylidenechromen-4-one
CID 82277870
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
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CID 82338226

Frequently Asked Questions

What is the IUPAC name of 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid?
The IUPAC name of 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid (CID 139756017) is 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid.
What is the SMILES notation for 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid?
The canonical SMILES for 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid is CCCCCCc1ccc2c(c1)C(=O)C(=CC(=O)O)CO2.
What is the InChIKey of 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid?
The InChIKey is HJEBMRHVGVUEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-3-4-5-6-12-7-8-15-14(9-12)17(20)13(11-21-15)10-16(18)19/h7-10H,2-6,11H2,1H3,(H,18,19).
What are the key properties of 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid?
2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid has a molecular weight of 288.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid is sourced from PubChem (CID 139756017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).