(3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one

C9H11ClO2 — CID 13307905

IUPAC(3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one
SMILESC/C=C(\C)C1C/C(=C/Cl)C(=O)O1
InChIInChI=1S/C9H11ClO2/c1-3-6(2)8-4-7(5-10)9(11)12-8/h3,5,8H,4H2,1-2H3/b6-3+,7-5-
InChIKeyUGFJFXWSOXAWCR-MZECIPTHSA-N
MW186.64 g/mol
LogP2.39
Rot. Bonds1

About (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one

(3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one (PubChem CID 13307905) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one
PubChem CID13307905
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one
SMILESC/C=C(\C)C1C/C(=C/Cl)C(=O)O1
InChIInChI=1S/C9H11ClO2/c1-3-6(2)8-4-7(5-10)9(11)12-8/h3,5,8H,4H2,1-2H3/b6-3+,7-5-
InChIKeyUGFJFXWSOXAWCR-MZECIPTHSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.39
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

(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
3-butyl-5-methyl-2(5H)-furanone
CID 13548530
(2S)-4-butyl-2-methyl-2H-furan-5-one
CID 11105576
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611
(3Z)-3-butylidene-5-methyloxolan-2-one
CID 13802010
(3Z)-5-methyl-3-propylideneoxolan-2-one
CID 14968589
methyl (4R)-4-ethoxycyclopentene-1-carboxylate
CID 15937088
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 101648017
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 134899823
(5S)-5-[(E)-but-1-enyl]-3-methylideneoxolan-2-one
CID 134954420
(3Z)-3-ethylidene-5-prop-2-enyloxolan-2-one
CID 135040836
(5R)-3-methylidene-5-[(E)-prop-1-enyl]oxolan-2-one
CID 5325631

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one?
The IUPAC name of (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one (CID 13307905) is (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one?
The canonical SMILES for (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one is C/C=C(\C)C1C/C(=C/Cl)C(=O)O1.
What is the InChIKey of (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one?
The InChIKey is UGFJFXWSOXAWCR-MZECIPTHSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-3-6(2)8-4-7(5-10)9(11)12-8/h3,5,8H,4H2,1-2H3/b6-3+,7-5-.
What are the key properties of (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one?
(3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one has a molecular weight of 186.64 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(E)-but-2-en-2-yl]-3-(chloromethylidene)oxolan-2-one is sourced from PubChem (CID 13307905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).