methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate

C17H16O4 — CID 134309972

IUPACmethyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate
SMILESC#CC(O)C#CCC(C)(CC#Cc1ccoc1)C(=O)OC
InChIInChI=1S/C17H16O4/c1-4-15(18)8-6-11-17(2,16(19)20-3)10-5-7-14-9-12-21-13-14/h1,9,12-13,15,18H,10-11H2,2-3H3
InChIKeyOUEFCROKFBFUAV-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate

methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate (PubChem CID 134309972) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate.

Molecular Properties

Compound Namemethyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate
PubChem CID134309972
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate
SMILESC#CC(O)C#CCC(C)(CC#Cc1ccoc1)C(=O)OC
InChIInChI=1S/C17H16O4/c1-4-15(18)8-6-11-17(2,16(19)20-3)10-5-7-14-9-12-21-13-14/h1,9,12-13,15,18H,10-11H2,2-3H3
InChIKeyOUEFCROKFBFUAV-UHFFFAOYSA-N
XLogP1.59
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate?
The IUPAC name of methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate (CID 134309972) is methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate.
What is the SMILES notation for methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate?
The canonical SMILES for methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate is C#CC(O)C#CCC(C)(CC#Cc1ccoc1)C(=O)OC.
What is the InChIKey of methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate?
The InChIKey is OUEFCROKFBFUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-4-15(18)8-6-11-17(2,16(19)20-3)10-5-7-14-9-12-21-13-14/h1,9,12-13,15,18H,10-11H2,2-3H3.
What are the key properties of methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate?
methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate has a molecular weight of 284.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(furan-3-yl)prop-2-ynyl]-6-hydroxy-2-methylocta-4,7-diynoate is sourced from PubChem (CID 134309972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).