(3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one

C14H22Cl2O2 — CID 11781333

IUPAC(3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@H]1OC(=O)/C(=C(\Cl)CCC)[C@H]1CCl
InChIInChI=1S/C14H22Cl2O2/c1-3-5-6-8-12-10(9-15)13(14(17)18-12)11(16)7-4-2/h10,12H,3-9H2,1-2H3/b13-11-/t10-,12+/m0/s1
InChIKeyKSJAWICFOONZRW-SXXPLBAKSA-N
MW293.23 g/mol
LogP4.64
Rot. Bonds7

About (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one

(3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one (PubChem CID 11781333) has the molecular formula C14H22Cl2O2 and a molecular weight of 293.23 g/mol. Its IUPAC name is (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
PubChem CID11781333
Molecular FormulaC14H22Cl2O2
Molecular Weight293.23 g/mol
Exact Mass292.10
IUPAC Name(3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@H]1OC(=O)/C(=C(\Cl)CCC)[C@H]1CCl
InChIInChI=1S/C14H22Cl2O2/c1-3-5-6-8-12-10(9-15)13(14(17)18-12)11(16)7-4-2/h10,12H,3-9H2,1-2H3/b13-11-/t10-,12+/m0/s1
InChIKeyKSJAWICFOONZRW-SXXPLBAKSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 54.64
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,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 10879977
(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

Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
The IUPAC name of (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one (CID 11781333) is (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
The canonical SMILES for (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one is CCCCC[C@H]1OC(=O)/C(=C(\Cl)CCC)[C@H]1CCl.
What is the InChIKey of (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
The InChIKey is KSJAWICFOONZRW-SXXPLBAKSA-N. The full InChI is InChI=1S/C14H22Cl2O2/c1-3-5-6-8-12-10(9-15)13(14(17)18-12)11(16)7-4-2/h10,12H,3-9H2,1-2H3/b13-11-/t10-,12+/m0/s1.
What are the key properties of (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one?
(3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one has a molecular weight of 293.23 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one is sourced from PubChem (CID 11781333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).