methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate

C15H16O4 — CID 165341412

IUPACmethyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate
SMILESCC/C=C\C#CC(O)c1ccc(/C=C/C(=O)OC)o1
InChIInChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11,13,16H,3H2,1-2H3/b5-4-,11-9+
InChIKeyRIOSBTRTZGOASU-JHGYFVHDSA-N
MW260.29 g/mol
LogP2.47
Rot. Bonds4

About methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate

methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate (PubChem CID 165341412) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate
PubChem CID165341412
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate
SMILESCC/C=C\C#CC(O)c1ccc(/C=C/C(=O)OC)o1
InChIInChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11,13,16H,3H2,1-2H3/b5-4-,11-9+
InChIKeyRIOSBTRTZGOASU-JHGYFVHDSA-N
XLogP2.47
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.47
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

methyl 3-(5-ethylfuran-2-yl)prop-2-enoate
CID 54231207
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate
CID 175475304
methyl 3-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]prop-2-enoate
CID 175475252
methyl 3-(5-naphthalen-1-ylfuran-2-yl)prop-2-enoate
CID 71445900
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
methyl 3-(5-thiophen-2-ylfuran-2-yl)prop-2-enoate
CID 75608706
methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062
methyl 3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoate
CID 69037771
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
methyl 3-(5-ethylthiophen-2-yl)prop-2-enoate
CID 70628274
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate (CID 165341412) is methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate is CC/C=C\C#CC(O)c1ccc(/C=C/C(=O)OC)o1.
What is the InChIKey of methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate?
The InChIKey is RIOSBTRTZGOASU-JHGYFVHDSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11,13,16H,3H2,1-2H3/b5-4-,11-9+.
What are the key properties of methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate?
methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate has a molecular weight of 260.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 165341412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).