methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate

C12H17ClO4 — CID 134946075

IUPACmethyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate
SMILESCCCCC/C(Cl)=C1/CC(C(=O)OC)OC1=O
InChIInChI=1S/C12H17ClO4/c1-3-4-5-6-9(13)8-7-10(12(15)16-2)17-11(8)14/h10H,3-7H2,1-2H3/b9-8+
InChIKeyQHOXOJZDPWYDCH-CMDGGOBGSA-N
MW260.72 g/mol
LogP2.55
Rot. Bonds5

About methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate

methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate (PubChem CID 134946075) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate
PubChem CID134946075
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Namemethyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate
SMILESCCCCC/C(Cl)=C1/CC(C(=O)OC)OC1=O
InChIInChI=1S/C12H17ClO4/c1-3-4-5-6-9(13)8-7-10(12(15)16-2)17-11(8)14/h10H,3-7H2,1-2H3/b9-8+
InChIKeyQHOXOJZDPWYDCH-CMDGGOBGSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate (CID 134946075) is methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate is CCCCC/C(Cl)=C1/CC(C(=O)OC)OC1=O.
What is the InChIKey of methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate?
The InChIKey is QHOXOJZDPWYDCH-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-3-4-5-6-9(13)8-7-10(12(15)16-2)17-11(8)14/h10H,3-7H2,1-2H3/b9-8+.
What are the key properties of methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate?
methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate has a molecular weight of 260.72 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(1-chlorohexylidene)-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 134946075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).