(3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one

C9H11ClO2 — CID 134980987

IUPAC(3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one
SMILESC=C[C@H]1/C(=C(\C)Cl)C(=O)O[C@H]1C
InChIInChI=1S/C9H11ClO2/c1-4-7-6(3)12-9(11)8(7)5(2)10/h4,6-7H,1H2,2-3H3/b8-5-/t6-,7+/m0/s1
InChIKeyJSHGVSZHDWBITR-UCWTYMPZSA-N
MW186.64 g/mol
LogP2.25
Rot. Bonds1

About (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one

(3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one (PubChem CID 134980987) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one
PubChem CID134980987
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one
SMILESC=C[C@H]1/C(=C(\C)Cl)C(=O)O[C@H]1C
InChIInChI=1S/C9H11ClO2/c1-4-7-6(3)12-9(11)8(7)5(2)10/h4,6-7H,1H2,2-3H3/b8-5-/t6-,7+/m0/s1
InChIKeyJSHGVSZHDWBITR-UCWTYMPZSA-N
XLogP2.25
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 ≤ 52.25
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

Anthecotulide
CID 11962174
Berkedienolactone
CID 57379199
(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
CID 12050675
Crassocolide O
CID 54764415
4-(3,7-Dimethyl-5-oxoocta-2,6-dienyl)-3-methylideneoxolan-2-one
CID 73154518
(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
CID 163012230
(3aR,15aR)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
CID 163012231
(3aR,5Z,10E,14E,15aR)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
CID 163191168
3-Ethylidene-5-(prop-1-en-1-yl)oxolan-2-one
CID 53893902
Anthecotuloide
CID 25762159
(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
CID 162970750
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611

Frequently Asked Questions

What is the IUPAC name of (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one?
The IUPAC name of (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one (CID 134980987) is (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one.
What is the SMILES notation for (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one?
The canonical SMILES for (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one is C=C[C@H]1/C(=C(\C)Cl)C(=O)O[C@H]1C.
What is the InChIKey of (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one?
The InChIKey is JSHGVSZHDWBITR-UCWTYMPZSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-4-7-6(3)12-9(11)8(7)5(2)10/h4,6-7H,1H2,2-3H3/b8-5-/t6-,7+/m0/s1.
What are the key properties of (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one?
(3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one has a molecular weight of 186.64 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S,5S)-3-(1-chloroethylidene)-4-ethenyl-5-methyloxolan-2-one is sourced from PubChem (CID 134980987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).