(1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate

C15H25Cl3O2 — CID 6373987

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate
SMILESC/C=C/CCCCCCCC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C15H25Cl3O2/c1-4-5-6-7-8-9-10-11-12-13(19)20-14(2,3)15(16,17)18/h4-5H,6-12H2,1-3H3/b5-4+
InChIKeyRIGGNZANGWBVNN-SNAWJCMRSA-N
MW343.72 g/mol
LogP5.99
Rot. Bonds9

About (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate

(1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate (PubChem CID 6373987) has the molecular formula C15H25Cl3O2 and a molecular weight of 343.72 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate
PubChem CID6373987
Molecular FormulaC15H25Cl3O2
Molecular Weight343.72 g/mol
Exact Mass342.09
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate
SMILESC/C=C/CCCCCCCC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C15H25Cl3O2/c1-4-5-6-7-8-9-10-11-12-13(19)20-14(2,3)15(16,17)18/h4-5H,6-12H2,1-3H3/b5-4+
InChIKeyRIGGNZANGWBVNN-SNAWJCMRSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.72
LogP ≤ 55.99
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)-dec-4-enoate
CID 173222058
undec-9-eneperoxoic acid
CID 118610001
pent-3-enyl (E)-dodec-10-enoate
CID 155355573
hex-4-enyl (E)-non-7-enoate
CID 155355569
[(E)-pent-3-enyl] (E)-undec-9-enoate
CID 155355570
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
(2Z,19Z)-henicosa-2,19-dien-11-one
CID 170029762
2-hydroxyethyl (Z)-undec-9-enoate
CID 89085780
tert-butyl hex-4-enoate
CID 86102608
(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate
CID 146171532
butyl (E)-pentadec-13-enoate
CID 88959332

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate (CID 6373987) is (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate is C/C=C/CCCCCCCC(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate?
The InChIKey is RIGGNZANGWBVNN-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H25Cl3O2/c1-4-5-6-7-8-9-10-11-12-13(19)20-14(2,3)15(16,17)18/h4-5H,6-12H2,1-3H3/b5-4+.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate?
(1,1,1-trichloro-2-methylpropan-2-yl) (E)-undec-9-enoate has a molecular weight of 343.72 g/mol, XLogP of 5.99, 9 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)-undec-9-enoate is sourced from PubChem (CID 6373987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).