4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid

C16H10O4 — CID 144541091

IUPAC4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)Oc1cc#ccc1
InChIInChI=1S/C16H10O4/c17-15(20-14-4-2-1-3-5-14)11-8-12-6-9-13(10-7-12)16(18)19/h2,4-11H,(H,18,19)/b11-8+
InChIKeyNTPPZGGPGGIHQG-DHZHZOJOSA-N
MW266.25 g/mol
LogP2.60
Rot. Bonds4

About 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid (PubChem CID 144541091) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid
PubChem CID144541091
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)Oc1cc#ccc1
InChIInChI=1S/C16H10O4/c17-15(20-14-4-2-1-3-5-14)11-8-12-6-9-13(10-7-12)16(18)19/h2,4-11H,(H,18,19)/b11-8+
InChIKeyNTPPZGGPGGIHQG-DHZHZOJOSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
phenyl (E)-3-[4-(4-hydroxybenzoyl)phenyl]prop-2-enoate
CID 118353282
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
CID 70214603
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid (CID 144541091) is 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid is O=C(/C=C/c1ccc(C(=O)O)cc1)Oc1cc#ccc1.
What is the InChIKey of 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is NTPPZGGPGGIHQG-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H10O4/c17-15(20-14-4-2-1-3-5-14)11-8-12-6-9-13(10-7-12)16(18)19/h2,4-11H,(H,18,19)/b11-8+.
What are the key properties of 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 266.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 144541091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).