[5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate

C13H23ClO4 — CID 156724586

IUPAC[5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCCCCC(=O)OCCl
InChIInChI=1S/C13H23ClO4/c1-3-4-7-11(2)13(16)17-9-6-5-8-12(15)18-10-14/h11H,3-10H2,1-2H3
InChIKeyRBCOLQXHVIJNOY-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.27
Rot. Bonds10

About [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate

[5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate (PubChem CID 156724586) has the molecular formula C13H23ClO4 and a molecular weight of 278.78 g/mol. Its IUPAC name is [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate.

Molecular Properties

Compound Name[5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate
PubChem CID156724586
Molecular FormulaC13H23ClO4
Molecular Weight278.78 g/mol
Exact Mass278.13
IUPAC Name[5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCCCCC(=O)OCCl
InChIInChI=1S/C13H23ClO4/c1-3-4-7-11(2)13(16)17-9-6-5-8-12(15)18-10-14/h11H,3-10H2,1-2H3
InChIKeyRBCOLQXHVIJNOY-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
dibutyl 2-methyldodecanedioate
CID 87116818
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
chloromethyl hexadecanoate
CID 13014287

Frequently Asked Questions

What is the IUPAC name of [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate?
The IUPAC name of [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate (CID 156724586) is [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate.
What is the SMILES notation for [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate?
The canonical SMILES for [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate is CCCCC(C)C(=O)OCCCCC(=O)OCCl.
What is the InChIKey of [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate?
The InChIKey is RBCOLQXHVIJNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO4/c1-3-4-7-11(2)13(16)17-9-6-5-8-12(15)18-10-14/h11H,3-10H2,1-2H3.
What are the key properties of [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate?
[5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate has a molecular weight of 278.78 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate is sourced from PubChem (CID 156724586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).