ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid

C13H18O3 — CID 144954463

IUPACethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid
SMILESC=Cc1occ(CC(=O)O)c1/C=C\C.CC
InChIInChI=1S/C11H12O3.C2H6/c1-3-5-9-8(6-11(12)13)7-14-10(9)4-2;1-2/h3-5,7H,2,6H2,1H3,(H,12,13);1-2H3/b5-3-;
InChIKeyCXVZCOLORLLHMV-FBZPGIPVSA-N
MW222.28 g/mol
LogP3.61
Rot. Bonds4

About ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid

ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid (PubChem CID 144954463) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid
PubChem CID144954463
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid
SMILESC=Cc1occ(CC(=O)O)c1/C=C\C.CC
InChIInChI=1S/C11H12O3.C2H6/c1-3-5-9-8(6-11(12)13)7-14-10(9)4-2;1-2/h3-5,7H,2,6H2,1H3,(H,12,13);1-2H3/b5-3-;
InChIKeyCXVZCOLORLLHMV-FBZPGIPVSA-N
XLogP3.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Isoamyl 4-(2-furan)butyrate
CID 68968644
(5-Formylfuran-2-yl)methyl 4-hydroxy-2-methylenebutanoate
CID 72694197
Ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 659443
Saurufuran A
CID 643734
Saurufuran B
CID 11723307
(1R,7Z,9R)-9-hydroxy-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-13-one
CID 10682759
Methyl 4-formyl-5-methylfuran-2-carboxylate
CID 15503958
2-(Furan-3-yl)propanoic acid
CID 18421231
2-(2-Methoxy-2-oxoethyl)furan-3-carboxylic acid
CID 91662907
2-(2-Carboxybenzyl)furan
CID 358267
(1R,7Z,9S)-9-hydroxy-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-13-one
CID 10658991
2,6,10-Trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid
CID 73073943

Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid?
The IUPAC name of ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid (CID 144954463) is ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid.
What is the SMILES notation for ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid?
The canonical SMILES for ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid is C=Cc1occ(CC(=O)O)c1/C=C\C.CC.
What is the InChIKey of ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid?
The InChIKey is CXVZCOLORLLHMV-FBZPGIPVSA-N. The full InChI is InChI=1S/C11H12O3.C2H6/c1-3-5-9-8(6-11(12)13)7-14-10(9)4-2;1-2/h3-5,7H,2,6H2,1H3,(H,12,13);1-2H3/b5-3-;.
What are the key properties of ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid?
ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid has a molecular weight of 222.28 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-ethenyl-4-[(Z)-prop-1-enyl]furan-3-yl]acetic acid is sourced from PubChem (CID 144954463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).