2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate

C11H19ClO4 — CID 174913929

IUPAC2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate
SMILESCCC(OC(=O)C(=O)OC)C(Cl)(CC)CC
InChIInChI=1S/C11H19ClO4/c1-5-8(11(12,6-2)7-3)16-10(14)9(13)15-4/h8H,5-7H2,1-4H3
InChIKeyPCDZZVYWHIJBOP-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.28
Rot. Bonds5

About 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate

2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate (PubChem CID 174913929) has the molecular formula C11H19ClO4 and a molecular weight of 250.72 g/mol. Its IUPAC name is 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate
PubChem CID174913929
Molecular FormulaC11H19ClO4
Molecular Weight250.72 g/mol
Exact Mass250.10
IUPAC Name2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate
SMILESCCC(OC(=O)C(=O)OC)C(Cl)(CC)CC
InChIInChI=1S/C11H19ClO4/c1-5-8(11(12,6-2)7-3)16-10(14)9(13)15-4/h8H,5-7H2,1-4H3
InChIKeyPCDZZVYWHIJBOP-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
CID 87147317
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
dimethyl oxalate
CID 11120
methyl 4-ethyl-2-methylidenehexanoate
CID 126640126
hydron;methyl 2-methylidenebutanoate
CID 174760127
dimethyl oxalate;hydrochloride
CID 172754902
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
methyl 3-amino-2-propan-2-ylidenepentanoate
CID 141382793
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
CID 102110965

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate?
The IUPAC name of 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate (CID 174913929) is 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate.
What is the SMILES notation for 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate?
The canonical SMILES for 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate is CCC(OC(=O)C(=O)OC)C(Cl)(CC)CC.
What is the InChIKey of 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate?
The InChIKey is PCDZZVYWHIJBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO4/c1-5-8(11(12,6-2)7-3)16-10(14)9(13)15-4/h8H,5-7H2,1-4H3.
What are the key properties of 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate?
2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate has a molecular weight of 250.72 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate is sourced from PubChem (CID 174913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).