(3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one

C11H14Cl2O3 — CID 10355474

IUPAC(3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one
SMILESC=CCOCC(Cl)C1COC(=O)/C1=C(/C)Cl
InChIInChI=1S/C11H14Cl2O3/c1-3-4-15-6-9(13)8-5-16-11(14)10(8)7(2)12/h3,8-9H,1,4-6H2,2H3/b10-7-
InChIKeyQPMXZISIYOIKJY-YFHOEESVSA-N
MW265.14 g/mol
LogP2.48
Rot. Bonds5

About (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one

(3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one (PubChem CID 10355474) has the molecular formula C11H14Cl2O3 and a molecular weight of 265.14 g/mol. Its IUPAC name is (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one
PubChem CID10355474
Molecular FormulaC11H14Cl2O3
Molecular Weight265.14 g/mol
Exact Mass264.03
IUPAC Name(3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one
SMILESC=CCOCC(Cl)C1COC(=O)/C1=C(/C)Cl
InChIInChI=1S/C11H14Cl2O3/c1-3-4-15-6-9(13)8-5-16-11(14)10(8)7(2)12/h3,8-9H,1,4-6H2,2H3/b10-7-
InChIKeyQPMXZISIYOIKJY-YFHOEESVSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-(2-chloroethyl)-3-(1-chloroethylidene)oxolan-2-one
CID 102394962
(3E)-4-(2-chloroethyl)-3-(1-chloroethylidene)oxolan-2-one
CID 133629835

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one?
The IUPAC name of (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one (CID 10355474) is (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one.
What is the SMILES notation for (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one?
The canonical SMILES for (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one is C=CCOCC(Cl)C1COC(=O)/C1=C(/C)Cl.
What is the InChIKey of (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one?
The InChIKey is QPMXZISIYOIKJY-YFHOEESVSA-N. The full InChI is InChI=1S/C11H14Cl2O3/c1-3-4-15-6-9(13)8-5-16-11(14)10(8)7(2)12/h3,8-9H,1,4-6H2,2H3/b10-7-.
What are the key properties of (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one?
(3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one has a molecular weight of 265.14 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-chloroethylidene)-4-(1-chloro-2-prop-2-enoxyethyl)oxolan-2-one is sourced from PubChem (CID 10355474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).