1,1,1-trichloro-2-(ethoxymethyl)heptane

C10H19Cl3O — CID 22002958

IUPAC1,1,1-trichloro-2-(ethoxymethyl)heptane
SMILESCCCCCC(COCC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H19Cl3O/c1-3-5-6-7-9(8-14-4-2)10(11,12)13/h9H,3-8H2,1-2H3
InChIKeyJVQVKVAIOSGKPO-UHFFFAOYSA-N
MW261.62 g/mol
LogP4.59
Rot. Bonds7

About 1,1,1-trichloro-2-(ethoxymethyl)heptane

1,1,1-trichloro-2-(ethoxymethyl)heptane (PubChem CID 22002958) has the molecular formula C10H19Cl3O and a molecular weight of 261.62 g/mol. Its IUPAC name is 1,1,1-trichloro-2-(ethoxymethyl)heptane.

Molecular Properties

Compound Name1,1,1-trichloro-2-(ethoxymethyl)heptane
PubChem CID22002958
Molecular FormulaC10H19Cl3O
Molecular Weight261.62 g/mol
Exact Mass260.05
IUPAC Name1,1,1-trichloro-2-(ethoxymethyl)heptane
SMILESCCCCCC(COCC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H19Cl3O/c1-3-5-6-7-9(8-14-4-2)10(11,12)13/h9H,3-8H2,1-2H3
InChIKeyJVQVKVAIOSGKPO-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-(trichloromethyl)undecane-1-thiol
CID 150544177
4-(ethoxymethyl)nonane
CID 87066523
9-(2-chloropropan-2-yl)heptacosane
CID 151482832
9-(2-chloropropan-2-yl)heptadecane
CID 151028033
N,N-dimethyl-4-(trichloromethyl)dodecan-1-amine
CID 150712358
1-ethoxy-N-methyltridecan-2-amine
CID 105008040
6-tert-butylundecane
CID 90714582
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1,1,1-trifluoro-2-(hexoxymethyl)hexane
CID 174973780
9-tert-butylhenicosane
CID 150708915
chloroform;ethoxyethane;hexane;methanol
CID 173390490
azane;9-butyl-8-chloro-8-heptylhexadecane
CID 88840241

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2-(ethoxymethyl)heptane?
The IUPAC name of 1,1,1-trichloro-2-(ethoxymethyl)heptane (CID 22002958) is 1,1,1-trichloro-2-(ethoxymethyl)heptane.
What is the SMILES notation for 1,1,1-trichloro-2-(ethoxymethyl)heptane?
The canonical SMILES for 1,1,1-trichloro-2-(ethoxymethyl)heptane is CCCCCC(COCC)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-(ethoxymethyl)heptane?
The InChIKey is JVQVKVAIOSGKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl3O/c1-3-5-6-7-9(8-14-4-2)10(11,12)13/h9H,3-8H2,1-2H3.
What are the key properties of 1,1,1-trichloro-2-(ethoxymethyl)heptane?
1,1,1-trichloro-2-(ethoxymethyl)heptane has a molecular weight of 261.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-(ethoxymethyl)heptane is sourced from PubChem (CID 22002958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).