(E)-1,1,1-trichloro-4-propoxypent-3-en-2-one

C8H11Cl3O2 — CID 100998664

IUPAC(E)-1,1,1-trichloro-4-propoxypent-3-en-2-one
SMILESCCCO/C(C)=C/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-3-4-13-6(2)5-7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyIZMMEXGRCHVZTK-AATRIKPKSA-N
MW245.53 g/mol
LogP3.26
Rot. Bonds4

About (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one

(E)-1,1,1-trichloro-4-propoxypent-3-en-2-one (PubChem CID 100998664) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trichloro-4-propoxypent-3-en-2-one
PubChem CID100998664
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name(E)-1,1,1-trichloro-4-propoxypent-3-en-2-one
SMILESCCCO/C(C)=C/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-3-4-13-6(2)5-7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyIZMMEXGRCHVZTK-AATRIKPKSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 12967854
propyl acetate;hydrate
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propyl 2,2-diethyl-3-oxobutanoate
CID 20810011
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
propyl 2-amino-2-methylpropanoate;hydrochloride
CID 134284248
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
azane;propyl 2,2-dipropylpentanoate
CID 87112478
propyl 2,2-difluorobutanoate
CID 88537819
2-[(Z)-1-iodoprop-1-en-2-yl]oxyethanamine
CID 58346216
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one?
The IUPAC name of (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one (CID 100998664) is (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one is CCCO/C(C)=C/C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one?
The InChIKey is IZMMEXGRCHVZTK-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-3-4-13-6(2)5-7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one?
(E)-1,1,1-trichloro-4-propoxypent-3-en-2-one has a molecular weight of 245.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trichloro-4-propoxypent-3-en-2-one is sourced from PubChem (CID 100998664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).