(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one

C10H13ClO2 — CID 134899823

IUPAC(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
SMILESC=C[C@H]1/C(=C/Cl)C(=O)O[C@H]1C(C)C
InChIInChI=1S/C10H13ClO2/c1-4-7-8(5-11)10(12)13-9(7)6(2)3/h4-7,9H,1H2,2-3H3/b8-5-/t7-,9-/m0/s1
InChIKeyLTFGMAKKFFBWAA-FUMWUMAXSA-N
MW200.66 g/mol
LogP2.49
Rot. Bonds2

About (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one

(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one (PubChem CID 134899823) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
PubChem CID134899823
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
SMILESC=C[C@H]1/C(=C/Cl)C(=O)O[C@H]1C(C)C
InChIInChI=1S/C10H13ClO2/c1-4-7-8(5-11)10(12)13-9(7)6(2)3/h4-7,9H,1H2,2-3H3/b8-5-/t7-,9-/m0/s1
InChIKeyLTFGMAKKFFBWAA-FUMWUMAXSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.49
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

(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one
CID 14812498
(3S,4S,5S)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 10855848
(3R,4S,5S)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 11789573
(3R,4S,5R)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 163016730
3-Methylidene-5-propan-2-yloxolan-2-one
CID 13618379
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945395
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 101648017
3-Methylidene-4,5-bis(prop-2-enyl)oxolan-2-one
CID 134857181
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 134899609
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
CID 134981280
(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
CID 134981438
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one
CID 10036438

Frequently Asked Questions

What is the IUPAC name of (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one?
The IUPAC name of (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one (CID 134899823) is (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one?
The canonical SMILES for (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one is C=C[C@H]1/C(=C/Cl)C(=O)O[C@H]1C(C)C.
What is the InChIKey of (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one?
The InChIKey is LTFGMAKKFFBWAA-FUMWUMAXSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-4-7-8(5-11)10(12)13-9(7)6(2)3/h4-7,9H,1H2,2-3H3/b8-5-/t7-,9-/m0/s1.
What are the key properties of (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one?
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one has a molecular weight of 200.66 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 134899823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).