propan-2-yl 6,8-dichlorooctanoate

C11H20Cl2O2 — CID 168876049

IUPACpropan-2-yl 6,8-dichlorooctanoate
SMILESCC(C)OC(=O)CCCCC(Cl)CCCl
InChIInChI=1S/C11H20Cl2O2/c1-9(2)15-11(14)6-4-3-5-10(13)7-8-12/h9-10H,3-8H2,1-2H3
InChIKeyNMUMHBNLSYFIIV-UHFFFAOYSA-N
MW255.18 g/mol
LogP3.73
Rot. Bonds8

About propan-2-yl 6,8-dichlorooctanoate

propan-2-yl 6,8-dichlorooctanoate (PubChem CID 168876049) has the molecular formula C11H20Cl2O2 and a molecular weight of 255.18 g/mol. Its IUPAC name is propan-2-yl 6,8-dichlorooctanoate.

Molecular Properties

Compound Namepropan-2-yl 6,8-dichlorooctanoate
PubChem CID168876049
Molecular FormulaC11H20Cl2O2
Molecular Weight255.18 g/mol
Exact Mass254.08
IUPAC Namepropan-2-yl 6,8-dichlorooctanoate
SMILESCC(C)OC(=O)CCCCC(Cl)CCCl
InChIInChI=1S/C11H20Cl2O2/c1-9(2)15-11(14)6-4-3-5-10(13)7-8-12/h9-10H,3-8H2,1-2H3
InChIKeyNMUMHBNLSYFIIV-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 53.73
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'}

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Related Compounds

ethyl 6,8-dichlorooctanoate
CID 14053
propan-2-yl 4-chlorobutanoate
CID 527700
propan-2-yl 6-methylheptanoate
CID 23338189
propan-2-yl 5-chlorohexanoate
CID 23047200
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
CID 15882461
dipropan-2-yl 3-ethylheptadecanedioate
CID 87116948
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
methyl 7,11-dichlorododecanoate
CID 101278235
propan-2-yl dodecanoate;titanium(2+)
CID 18314327

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6,8-dichlorooctanoate?
The IUPAC name of propan-2-yl 6,8-dichlorooctanoate (CID 168876049) is propan-2-yl 6,8-dichlorooctanoate.
What is the SMILES notation for propan-2-yl 6,8-dichlorooctanoate?
The canonical SMILES for propan-2-yl 6,8-dichlorooctanoate is CC(C)OC(=O)CCCCC(Cl)CCCl.
What is the InChIKey of propan-2-yl 6,8-dichlorooctanoate?
The InChIKey is NMUMHBNLSYFIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2O2/c1-9(2)15-11(14)6-4-3-5-10(13)7-8-12/h9-10H,3-8H2,1-2H3.
What are the key properties of propan-2-yl 6,8-dichlorooctanoate?
propan-2-yl 6,8-dichlorooctanoate has a molecular weight of 255.18 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6,8-dichlorooctanoate is sourced from PubChem (CID 168876049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).