1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one

C19H26Cl4O — CID 175320380

IUPAC1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one
SMILESCC1(C)C(C=C(Cl)Cl)C1CCC(=O)CCC1C(C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C19H26Cl4O/c1-18(2)12(14(18)9-16(20)21)7-5-11(24)6-8-13-15(10-17(22)23)19(13,3)4/h9-10,12-15H,5-8H2,1-4H3
InChIKeyGVTVUKPQVJHKKF-UHFFFAOYSA-N
MW412.23 g/mol
LogP7.30
Rot. Bonds8

About 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one

1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one (PubChem CID 175320380) has the molecular formula C19H26Cl4O and a molecular weight of 412.23 g/mol. Its IUPAC name is 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one
PubChem CID175320380
Molecular FormulaC19H26Cl4O
Molecular Weight412.23 g/mol
Exact Mass410.07
IUPAC Name1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one
SMILESCC1(C)C(C=C(Cl)Cl)C1CCC(=O)CCC1C(C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C19H26Cl4O/c1-18(2)12(14(18)9-16(20)21)7-5-11(24)6-8-13-15(10-17(22)23)19(13,3)4/h9-10,12-15H,5-8H2,1-4H3
InChIKeyGVTVUKPQVJHKKF-UHFFFAOYSA-N
XLogP7.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.23
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one?
The IUPAC name of 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one (CID 175320380) is 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one?
The canonical SMILES for 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one is CC1(C)C(C=C(Cl)Cl)C1CCC(=O)CCC1C(C=C(Cl)Cl)C1(C)C.
What is the InChIKey of 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one?
The InChIKey is GVTVUKPQVJHKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl4O/c1-18(2)12(14(18)9-16(20)21)7-5-11(24)6-8-13-15(10-17(22)23)19(13,3)4/h9-10,12-15H,5-8H2,1-4H3.
What are the key properties of 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one?
1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one has a molecular weight of 412.23 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]pentan-3-one is sourced from PubChem (CID 175320380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).