3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate

C12H16O3 — CID 56972286

IUPAC3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
SMILESCC(C)CCOC(=O)/C=C\c1ccco1
InChIInChI=1S/C12H16O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-6,8,10H,7,9H2,1-2H3/b6-5-
InChIKeyXAPDJXISYPRRFW-WAYWQWQTSA-N
MW208.26 g/mol
LogP2.88
Rot. Bonds5

About 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate

3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate (PubChem CID 56972286) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
PubChem CID56972286
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
SMILESCC(C)CCOC(=O)/C=C\c1ccco1
InChIInChI=1S/C12H16O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-6,8,10H,7,9H2,1-2H3/b6-5-
InChIKeyXAPDJXISYPRRFW-WAYWQWQTSA-N
XLogP2.88
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate;3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate
CID 70001163
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride
CID 44655635
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
(2S)-2-amino-3-[3-(furan-2-yl)prop-2-enoyloxy]propanoic acid
CID 165357082
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
(E)-3-(furan-2-yl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6000305
2-[2-(propylamino)ethoxy]ethyl (E)-3-(furan-2-yl)prop-2-enoate
CID 82532597
2-morpholin-4-ylethyl 3-(furan-2-yl)prop-2-enoate
CID 797064
triethylplumbyl 3-(furan-2-yl)prop-2-enoate
CID 53421031
3-(furan-2-yl)prop-2-enoic acid
CID 159116571

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate (CID 56972286) is 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate is CC(C)CCOC(=O)/C=C\c1ccco1.
What is the InChIKey of 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is XAPDJXISYPRRFW-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H16O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-6,8,10H,7,9H2,1-2H3/b6-5-.
What are the key properties of 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate?
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 56972286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).