(7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one

C17H27ClO — CID 123666154

IUPAC(7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one
SMILESCC=C/C=C\C(C)=C/C(=O)C(CC(C)CC)C(C)Cl
InChIInChI=1S/C17H27ClO/c1-6-8-9-10-14(4)12-17(19)16(15(5)18)11-13(3)7-2/h6,8-10,12-13,15-16H,7,11H2,1-5H3/b8-6?,10-9-,14-12-
InChIKeySTZABPBKZSUDLO-KPMIVDIESA-N
MW282.86 g/mol
LogP5.31
Rot. Bonds8

About (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one

(7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one (PubChem CID 123666154) has the molecular formula C17H27ClO and a molecular weight of 282.86 g/mol. Its IUPAC name is (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one.

Molecular Properties

Compound Name(7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one
PubChem CID123666154
Molecular FormulaC17H27ClO
Molecular Weight282.86 g/mol
Exact Mass282.18
IUPAC Name(7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one
SMILESCC=C/C=C\C(C)=C/C(=O)C(CC(C)CC)C(C)Cl
InChIInChI=1S/C17H27ClO/c1-6-8-9-10-14(4)12-17(19)16(15(5)18)11-13(3)7-2/h6,8-10,12-13,15-16H,7,11H2,1-5H3/b8-6?,10-9-,14-12-
InChIKeySTZABPBKZSUDLO-KPMIVDIESA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.86
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one?
The IUPAC name of (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one (CID 123666154) is (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one.
What is the SMILES notation for (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one?
The canonical SMILES for (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one is CC=C/C=C\C(C)=C/C(=O)C(CC(C)CC)C(C)Cl.
What is the InChIKey of (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one?
The InChIKey is STZABPBKZSUDLO-KPMIVDIESA-N. The full InChI is InChI=1S/C17H27ClO/c1-6-8-9-10-14(4)12-17(19)16(15(5)18)11-13(3)7-2/h6,8-10,12-13,15-16H,7,11H2,1-5H3/b8-6?,10-9-,14-12-.
What are the key properties of (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one?
(7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one has a molecular weight of 282.86 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one is sourced from PubChem (CID 123666154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).