(4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane

C9H12Cl2O2 — CID 45097789

IUPAC(4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](/C=C\C=C(Cl)Cl)O1
InChIInChI=1S/C9H12Cl2O2/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h3-5,7H,6H2,1-2H3/b4-3-/t7-/m0/s1
InChIKeyLZCLEKSJUAPLON-AVALRIAPSA-N
MW223.10 g/mol
LogP3.01
Rot. Bonds2

About (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 45097789) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID45097789
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name(4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](/C=C\C=C(Cl)Cl)O1
InChIInChI=1S/C9H12Cl2O2/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h3-5,7H,6H2,1-2H3/b4-3-/t7-/m0/s1
InChIKeyLZCLEKSJUAPLON-AVALRIAPSA-N
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3As,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 10986433
(3aS,7aS)-4-chloro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11106075
3a,7a-dihydro-2,2-dimethyl-1,3-Benzodioxole
CID 11768761
Lithium 2-(3,4-dichlorobenzene-2-id-1-yl)-2-methyl-1,3-dioxolane
CID 134854483
Lithium 2-(4-chlorobenzene-6-id-1-yl)-2-methyl-1,3-dioxolane
CID 135082478
(4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
CID 11298347
4-(chloromethyl)-2-methyl-2-[(1E,3E)-penta-1,3-dienyl]-1,3-dioxolane
CID 15695813
Ycvgbqwekamokc-sofgywhqsa-
CID 21579716
4-[(1Z)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
CID 23250999
4-Chloro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 14679835
(3aR,7aR)-4-chloro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 14679836
(4S)-2,2-dimethyl-4-[(E)-prop-1-enyl]-1,3-dioxolane
CID 59971305

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane (CID 45097789) is (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H](/C=C\C=C(Cl)Cl)O1.
What is the InChIKey of (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is LZCLEKSJUAPLON-AVALRIAPSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h3-5,7H,6H2,1-2H3/b4-3-/t7-/m0/s1.
What are the key properties of (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 223.10 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 45097789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).