(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one

C9H13ClO2 — CID 134954465

IUPAC(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one
SMILESC=C1C[C@@H](CCCCCl)OC1=O
InChIInChI=1S/C9H13ClO2/c1-7-6-8(12-9(7)11)4-2-3-5-10/h8H,1-6H2/t8-/m1/s1
InChIKeyXPCFUPZIZQJBGN-MRVPVSSYSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds4

About (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one

(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one (PubChem CID 134954465) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one
PubChem CID134954465
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one
SMILESC=C1C[C@@H](CCCCCl)OC1=O
InChIInChI=1S/C9H13ClO2/c1-7-6-8(12-9(7)11)4-2-3-5-10/h8H,1-6H2/t8-/m1/s1
InChIKeyXPCFUPZIZQJBGN-MRVPVSSYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
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

5-Butyl-3-methylideneoxolan-2-one
CID 10820778
2(3H)-Furanone, dihydro-3-methylene-5-pentyl-
CID 10583238
2(3H)-Furanone, dihydro-3-methylene-5-propyl-
CID 10773065
2(3H)-Furanone, 5-hexyldihydro-3-methylene-
CID 10856134
3-Methylidene-5-octyloxolan-2-one
CID 13466844
(5R)-5-hexyl-3-methylideneoxolan-2-one
CID 12377496
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one
CID 134855704
(5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one
CID 134954545
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
CID 10376285
5-Heptyl-3-methylideneoxolan-2-one
CID 10375438
5-Decyl-3-methylideneoxolan-2-one
CID 129239947

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one?
The IUPAC name of (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one (CID 134954465) is (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one?
The canonical SMILES for (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one is C=C1C[C@@H](CCCCCl)OC1=O.
What is the InChIKey of (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one?
The InChIKey is XPCFUPZIZQJBGN-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-7-6-8(12-9(7)11)4-2-3-5-10/h8H,1-6H2/t8-/m1/s1.
What are the key properties of (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one?
(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one has a molecular weight of 188.65 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 134954465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).