(1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate

C14H23Cl3O2 — CID 173222058

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate
SMILESCCCCC/C=C/CCC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H23Cl3O2/c1-4-5-6-7-8-9-10-11-12(18)19-13(2,3)14(15,16)17/h8-9H,4-7,10-11H2,1-3H3/b9-8+
InChIKeyNHXAZFWFUGHRAM-CMDGGOBGSA-N
MW329.70 g/mol
LogP5.60
Rot. Bonds8

About (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate

(1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate (PubChem CID 173222058) has the molecular formula C14H23Cl3O2 and a molecular weight of 329.70 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate
PubChem CID173222058
Molecular FormulaC14H23Cl3O2
Molecular Weight329.70 g/mol
Exact Mass328.08
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate
SMILESCCCCC/C=C/CCC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H23Cl3O2/c1-4-5-6-7-8-9-10-11-12(18)19-13(2,3)14(15,16)17/h8-9H,4-7,10-11H2,1-3H3/b9-8+
InChIKeyNHXAZFWFUGHRAM-CMDGGOBGSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.70
LogP ≤ 55.60
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

(1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate
CID 6373987
tert-butyl (Z)-triacont-21-enoate
CID 132563275
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
ethyl (E)-tridec-4-enoate
CID 10944557
butyl (E)-dec-4-enoate
CID 88959422
butyl undec-4-enoate
CID 123192913
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate
CID 141431293
propan-2-yl (E)-dodec-4-enoate
CID 91750679
[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate
CID 54417078
[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate
CID 11193911
methyl (Z)-undec-5-enoate
CID 11469683

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate (CID 173222058) is (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate is CCCCC/C=C/CCC(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate?
The InChIKey is NHXAZFWFUGHRAM-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H23Cl3O2/c1-4-5-6-7-8-9-10-11-12(18)19-13(2,3)14(15,16)17/h8-9H,4-7,10-11H2,1-3H3/b9-8+.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate?
(1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate has a molecular weight of 329.70 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate is sourced from PubChem (CID 173222058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).