(Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid

C13H16O5 — CID 10705946

IUPAC(Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid
SMILESC=C(C)C1CC(C(=O)OC)=C(/C(=C/C)C(=O)O)O1
InChIInChI=1S/C13H16O5/c1-5-8(12(14)15)11-9(13(16)17-4)6-10(18-11)7(2)3/h5,10H,2,6H2,1,3-4H3,(H,14,15)/b8-5-
InChIKeyOMVXUILERROLCQ-YVMONPNESA-N
MW252.27 g/mol
LogP1.81
Rot. Bonds4

About (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid

(Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid (PubChem CID 10705946) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid
PubChem CID10705946
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid
SMILESC=C(C)C1CC(C(=O)OC)=C(/C(=C/C)C(=O)O)O1
InChIInChI=1S/C13H16O5/c1-5-8(12(14)15)11-9(13(16)17-4)6-10(18-11)7(2)3/h5,10H,2,6H2,1,3-4H3,(H,14,15)/b8-5-
InChIKeyOMVXUILERROLCQ-YVMONPNESA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetylrolandrolide
CID 5384465
Aspergilactone A
CID 146682548
(3Z)-6,7-dihydroxy-3-propylidene-6,7-dihydro-2-benzofuran-1-one
CID 44576415
[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate
CID 155978958
[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate
CID 162662926
[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (E)-2-methylbut-2-enoate
CID 162670311
Aspergilactone B
CID 146682549
5-(Dibromomethylidene)-3-(1-hydroxybutyl)furan-2-one
CID 22056481
Penicilactone A
CID 146683020
Penicilactone C
CID 146683021
3-(1-Hydroxyhexyl)-5-methylidenefuran-2-one
CID 76336539
2-(1-hydroxyprop-2-enyl)-4-[(E)-pent-1-enyl]-2,5-dihydrofuran-3-carboxylic acid
CID 56683161

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid (CID 10705946) is (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid is C=C(C)C1CC(C(=O)OC)=C(/C(=C/C)C(=O)O)O1.
What is the InChIKey of (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid?
The InChIKey is OMVXUILERROLCQ-YVMONPNESA-N. The full InChI is InChI=1S/C13H16O5/c1-5-8(12(14)15)11-9(13(16)17-4)6-10(18-11)7(2)3/h5,10H,2,6H2,1,3-4H3,(H,14,15)/b8-5-.
What are the key properties of (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid?
(Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methoxycarbonyl-2-prop-1-en-2-yl-2,3-dihydrofuran-5-yl)but-2-enoic acid is sourced from PubChem (CID 10705946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).