(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one

C10H14Cl2O2 — CID 10421645

IUPAC(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
SMILESCCCC/C(Cl)=C1\C(=O)OCC1CCl
InChIInChI=1S/C10H14Cl2O2/c1-2-3-4-8(12)9-7(5-11)6-14-10(9)13/h7H,2-6H2,1H3/b9-8+
InChIKeyNTSCLKBLOYDJII-CMDGGOBGSA-N
MW237.13 g/mol
LogP3.08
Rot. Bonds4

About (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one

(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one (PubChem CID 10421645) has the molecular formula C10H14Cl2O2 and a molecular weight of 237.13 g/mol. Its IUPAC name is (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
PubChem CID10421645
Molecular FormulaC10H14Cl2O2
Molecular Weight237.13 g/mol
Exact Mass236.04
IUPAC Name(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
SMILESCCCC/C(Cl)=C1\C(=O)OCC1CCl
InChIInChI=1S/C10H14Cl2O2/c1-2-3-4-8(12)9-7(5-11)6-14-10(9)13/h7H,2-6H2,1H3/b9-8+
InChIKeyNTSCLKBLOYDJII-CMDGGOBGSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,4R)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 102394958
(3E,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 135055930
(3E,4R)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 135060044
(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 135060048
(3Z)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 154711919
(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 10330271
(3Z)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421646
(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one
CID 10036522
(3Z)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 10442638
(3E)-3-(1-chloropentylidene)-4-ethenyloxolan-2-one
CID 11378906
(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one
CID 24824157
(3Z)-3-(1-chloroethylidene)-4-methyloxolan-2-one
CID 101840509

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one?
The IUPAC name of (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one (CID 10421645) is (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one.
What is the SMILES notation for (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one?
The canonical SMILES for (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one is CCCC/C(Cl)=C1\C(=O)OCC1CCl.
What is the InChIKey of (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one?
The InChIKey is NTSCLKBLOYDJII-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H14Cl2O2/c1-2-3-4-8(12)9-7(5-11)6-14-10(9)13/h7H,2-6H2,1H3/b9-8+.
What are the key properties of (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one?
(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one has a molecular weight of 237.13 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one is sourced from PubChem (CID 10421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).