methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate

C9H12O4 — CID 135078898

IUPACmethyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate
SMILESCC#CC/C(C(=O)OC)=C(\O)OC
InChIInChI=1S/C9H12O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h10H,6H2,1-3H3/b8-7-
InChIKeyUPXRHXXACNQEFW-FPLPWBNLSA-N
MW184.19 g/mol
LogP0.99
Rot. Bonds3

About methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate

methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate (PubChem CID 135078898) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate
PubChem CID135078898
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate
SMILESCC#CC/C(C(=O)OC)=C(\O)OC
InChIInChI=1S/C9H12O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h10H,6H2,1-3H3/b8-7-
InChIKeyUPXRHXXACNQEFW-FPLPWBNLSA-N
XLogP0.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate?
The IUPAC name of methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate (CID 135078898) is methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate.
What is the SMILES notation for methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate?
The canonical SMILES for methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate is CC#CC/C(C(=O)OC)=C(\O)OC.
What is the InChIKey of methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate?
The InChIKey is UPXRHXXACNQEFW-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h10H,6H2,1-3H3/b8-7-.
What are the key properties of methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate?
methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate has a molecular weight of 184.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate is sourced from PubChem (CID 135078898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).