1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one

C14H17Cl3O2 — CID 140728335

IUPAC1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one
SMILESCCC(C)C=CC=CC=CC(O)=CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3O2/c1-3-11(2)8-6-4-5-7-9-12(18)10-13(19)14(15,16)17/h4-11,18H,3H2,1-2H3
InChIKeyXOJPDOWNAJBCPS-UHFFFAOYSA-N
MW323.65 g/mol
LogP5.08
Rot. Bonds6

About 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one

1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one (PubChem CID 140728335) has the molecular formula C14H17Cl3O2 and a molecular weight of 323.65 g/mol. Its IUPAC name is 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one
PubChem CID140728335
Molecular FormulaC14H17Cl3O2
Molecular Weight323.65 g/mol
Exact Mass322.03
IUPAC Name1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one
SMILESCCC(C)C=CC=CC=CC(O)=CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3O2/c1-3-11(2)8-6-4-5-7-9-12(18)10-13(19)14(15,16)17/h4-11,18H,3H2,1-2H3
InChIKeyXOJPDOWNAJBCPS-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6R,8Z,10E,12R)-N-methoxy-N,6,12-trimethyltetradeca-2,4,8,10-tetraenamide
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CID 11367593
(1Z,3Z)-5-methylhepta-1,3-dien-1-amine
CID 144815707
(4E,6E,8E)-2,2,11-trimethyldodeca-4,6,8-trien-3-one
CID 58017756
(E,5R)-5-methylhept-3-enoic acid
CID 11636814
(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid
CID 72707212
3,6-dimethyloct-4-ene
CID 73165576
propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid
CID 175365638
(3Z)-2-chloro-5-methylhepta-1,3-diene
CID 87430188
2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene
CID 155691022
(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one
CID 89128735
(E,3S)-1-iodo-3-methylpent-1-ene
CID 24773193

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
The IUPAC name of 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one (CID 140728335) is 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one.
What is the SMILES notation for 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
The canonical SMILES for 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one is CCC(C)C=CC=CC=CC(O)=CC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
The InChIKey is XOJPDOWNAJBCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3O2/c1-3-11(2)8-6-4-5-7-9-12(18)10-13(19)14(15,16)17/h4-11,18H,3H2,1-2H3.
What are the key properties of 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one has a molecular weight of 323.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one is sourced from PubChem (CID 140728335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).