(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one

C12H18Cl2O2 — CID 10879977

IUPAC(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)/C(=C(/C)Cl)[C@@H]1CCl
InChIInChI=1S/C12H18Cl2O2/c1-3-4-5-6-10-9(7-13)11(8(2)14)12(15)16-10/h9-10H,3-7H2,1-2H3/b11-8-/t9-,10+/m1/s1
InChIKeyNIKSZNCLUJQDGP-ITYVAHBBSA-N
MW265.18 g/mol
LogP3.86
Rot. Bonds5

About (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one

(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one (PubChem CID 10879977) has the molecular formula C12H18Cl2O2 and a molecular weight of 265.18 g/mol. Its IUPAC name is (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
PubChem CID10879977
Molecular FormulaC12H18Cl2O2
Molecular Weight265.18 g/mol
Exact Mass264.07
IUPAC Name(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)/C(=C(/C)Cl)[C@@H]1CCl
InChIInChI=1S/C12H18Cl2O2/c1-3-4-5-6-10-9(7-13)11(8(2)14)12(15)16-10/h9-10H,3-7H2,1-2H3/b11-8-/t9-,10+/m1/s1
InChIKeyNIKSZNCLUJQDGP-ITYVAHBBSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5E,8S,9S)-4-chloro-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 155511997
(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 10754273
Ethyl 2-(chloromethyl)-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11572446
(3Z,4R,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134899824
(3Z,4R,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134900125
(3Z,4S,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134981165
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
CID 10376285
(3E,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-propyloxolan-2-one
CID 10444151
Ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11536072
methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
CID 11637342
(3Z,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 11832316
Methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate
CID 145000227

Frequently Asked Questions

What is the IUPAC name of (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
The IUPAC name of (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one (CID 10879977) is (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one.
What is the SMILES notation for (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
The canonical SMILES for (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one is CCCCC[C@@H]1OC(=O)/C(=C(/C)Cl)[C@@H]1CCl.
What is the InChIKey of (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
The InChIKey is NIKSZNCLUJQDGP-ITYVAHBBSA-N. The full InChI is InChI=1S/C12H18Cl2O2/c1-3-4-5-6-10-9(7-13)11(8(2)14)12(15)16-10/h9-10H,3-7H2,1-2H3/b11-8-/t9-,10+/m1/s1.
What are the key properties of (3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one has a molecular weight of 265.18 g/mol, XLogP of 3.86, 5 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-(chloromethyl)-5-pentyloxolan-2-one is sourced from PubChem (CID 10879977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).