(3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one

C8H9ClO2 — CID 13307901

IUPAC(3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1C/C(=C/Cl)C(=O)O1
InChIInChI=1S/C8H9ClO2/c1-2-3-7-4-6(5-9)8(10)11-7/h2-3,5,7H,4H2,1H3/b3-2+,6-5-
InChIKeyYQMZGXJTNHVKOT-OHAITUNLSA-N
MW172.61 g/mol
LogP2.00
Rot. Bonds1

About (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one

(3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one (PubChem CID 13307901) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one
PubChem CID13307901
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name(3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1C/C(=C/Cl)C(=O)O1
InChIInChI=1S/C8H9ClO2/c1-2-3-7-4-6(5-9)8(10)11-7/h2-3,5,7H,4H2,1H3/b3-2+,6-5-
InChIKeyYQMZGXJTNHVKOT-OHAITUNLSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
Berkedienolactone
CID 57379199
3-Ethylidene-5-(prop-1-en-1-yl)oxolan-2-one
CID 53893902
(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
CID 162970750
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611
(3Z)-3-ethylidene-5-methyloxolan-2-one
CID 12218635
(3Z)-3-butylidene-5-methyloxolan-2-one
CID 13802010
(3Z)-5-methyl-3-propylideneoxolan-2-one
CID 14968589
3-Ethylidene-5-(propen-1-yl)-tertahydrofuran-2-one
CID 12296580
5-(2-Methylprop-1-enyl)oxolan-2-one
CID 14202322
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945395
(5S)-5-(2-methylprop-1-enyl)oxolan-2-one
CID 16753095

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one?
The IUPAC name of (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one (CID 13307901) is (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one.
What is the SMILES notation for (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one?
The canonical SMILES for (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one is C/C=C/C1C/C(=C/Cl)C(=O)O1.
What is the InChIKey of (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one?
The InChIKey is YQMZGXJTNHVKOT-OHAITUNLSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-3-7-4-6(5-9)8(10)11-7/h2-3,5,7H,4H2,1H3/b3-2+,6-5-.
What are the key properties of (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one?
(3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one has a molecular weight of 172.61 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one is sourced from PubChem (CID 13307901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).