3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid

C20H28O3 — CID 54430904

IUPAC3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid
SMILESCCCCCCCCCCCC#Cc1ccoc1C=CC(=O)O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-16-17-23-19(18)14-15-20(21)22/h14-17H,2-11H2,1H3,(H,21,22)
InChIKeyWHKBWFVCOPYVPY-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.65
Rot. Bonds11

About 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid

3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid (PubChem CID 54430904) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid
PubChem CID54430904
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid
SMILESCCCCCCCCCCCC#Cc1ccoc1C=CC(=O)O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-16-17-23-19(18)14-15-20(21)22/h14-17H,2-11H2,1H3,(H,21,22)
InChIKeyWHKBWFVCOPYVPY-UHFFFAOYSA-N
XLogP5.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
1,2-bis(oct-1-ynyl)benzene
CID 11087701
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
carbonic acid;tetradec-7-yne
CID 90353944
3-(4-bromobut-1-ynyl)furan-2-carbaldehyde
CID 170465496
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
but-2-enedioic acid;undecane
CID 157202832
5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid
CID 175639689
2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
CID 139997204
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237

Frequently Asked Questions

What is the IUPAC name of 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid (CID 54430904) is 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid is CCCCCCCCCCCC#Cc1ccoc1C=CC(=O)O.
What is the InChIKey of 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid?
The InChIKey is WHKBWFVCOPYVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-16-17-23-19(18)14-15-20(21)22/h14-17H,2-11H2,1H3,(H,21,22).
What are the key properties of 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid?
3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid has a molecular weight of 316.44 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 54430904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).