dichloromethane;prop-2-enyl 2-methyloctanoate

C13H24Cl2O2 — CID 174827241

IUPACdichloromethane;prop-2-enyl 2-methyloctanoate
SMILESC=CCOC(=O)C(C)CCCCCC.ClCCl
InChIInChI=1S/C12H22O2.CH2Cl2/c1-4-6-7-8-9-11(3)12(13)14-10-5-2;2-1-3/h5,11H,2,4,6-10H2,1,3H3;1H2
InChIKeyHVFQOCDJZPNYKM-UHFFFAOYSA-N
MW283.24 g/mol
LogP4.74
Rot. Bonds8

About dichloromethane;prop-2-enyl 2-methyloctanoate

dichloromethane;prop-2-enyl 2-methyloctanoate (PubChem CID 174827241) has the molecular formula C13H24Cl2O2 and a molecular weight of 283.24 g/mol. Its IUPAC name is dichloromethane;prop-2-enyl 2-methyloctanoate.

Molecular Properties

Compound Namedichloromethane;prop-2-enyl 2-methyloctanoate
PubChem CID174827241
Molecular FormulaC13H24Cl2O2
Molecular Weight283.24 g/mol
Exact Mass282.12
IUPAC Namedichloromethane;prop-2-enyl 2-methyloctanoate
SMILESC=CCOC(=O)C(C)CCCCCC.ClCCl
InChIInChI=1S/C12H22O2.CH2Cl2/c1-4-6-7-8-9-11(3)12(13)14-10-5-2;2-1-3/h5,11H,2,4,6-10H2,1,3H3;1H2
InChIKeyHVFQOCDJZPNYKM-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 54.74
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
acetic acid;ethyl 2-methyldecanoate
CID 175237590
prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate
CID 90779727
chloromethyl 2-methylhexadecaneperoxoate
CID 175547452
methyl (2R)-2-methyltetradecanoate
CID 163045577
4-methylnon-1-en-3-one
CID 24974485
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of dichloromethane;prop-2-enyl 2-methyloctanoate?
The IUPAC name of dichloromethane;prop-2-enyl 2-methyloctanoate (CID 174827241) is dichloromethane;prop-2-enyl 2-methyloctanoate.
What is the SMILES notation for dichloromethane;prop-2-enyl 2-methyloctanoate?
The canonical SMILES for dichloromethane;prop-2-enyl 2-methyloctanoate is C=CCOC(=O)C(C)CCCCCC.ClCCl.
What is the InChIKey of dichloromethane;prop-2-enyl 2-methyloctanoate?
The InChIKey is HVFQOCDJZPNYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.CH2Cl2/c1-4-6-7-8-9-11(3)12(13)14-10-5-2;2-1-3/h5,11H,2,4,6-10H2,1,3H3;1H2.
What are the key properties of dichloromethane;prop-2-enyl 2-methyloctanoate?
dichloromethane;prop-2-enyl 2-methyloctanoate has a molecular weight of 283.24 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;prop-2-enyl 2-methyloctanoate is sourced from PubChem (CID 174827241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).