5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid

C14H14O5 — CID 54023522

IUPAC5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid
SMILESCOc1cc(C#CC=CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H14O5/c1-17-11-8-10(6-4-5-7-13(15)16)9-12(18-2)14(11)19-3/h5,7-9H,1-3H3,(H,15,16)
InChIKeyLAONTCVXRKTZNF-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.70
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid

5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid (PubChem CID 54023522) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid
PubChem CID54023522
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid
SMILESCOc1cc(C#CC=CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H14O5/c1-17-11-8-10(6-4-5-7-13(15)16)9-12(18-2)14(11)19-3/h5,7-9H,1-3H3,(H,15,16)
InChIKeyLAONTCVXRKTZNF-UHFFFAOYSA-N
XLogP1.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-3-en-1-ynyl]benzene
CID 11645512
CID 131885797
CID 131885797
1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one
CID 73462590
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
CID 11587853
S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate
CID 167484971
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 156587898
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid (CID 54023522) is 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid is COc1cc(C#CC=CC(=O)O)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid?
The InChIKey is LAONTCVXRKTZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-17-11-8-10(6-4-5-7-13(15)16)9-12(18-2)14(11)19-3/h5,7-9H,1-3H3,(H,15,16).
What are the key properties of 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid?
5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid is sourced from PubChem (CID 54023522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).