(4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane

C8H13ClO2 — CID 10888457

IUPAC(4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](/C=C/CCl)O1
InChIInChI=1S/C8H13ClO2/c1-8(2)10-6-7(11-8)4-3-5-9/h3-4,7H,5-6H2,1-2H3/b4-3+/t7-/m0/s1
InChIKeyKYZOEZHRMQLZPD-SDLBARTOSA-N
MW176.64 g/mol
LogP1.93
Rot. Bonds2

About (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10888457) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10888457
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](/C=C/CCl)O1
InChIInChI=1S/C8H13ClO2/c1-8(2)10-6-7(11-8)4-3-5-9/h3-4,7H,5-6H2,1-2H3/b4-3+/t7-/m0/s1
InChIKeyKYZOEZHRMQLZPD-SDLBARTOSA-N
XLogP1.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene
CID 10964658
2,2-bis[(E)-prop-1-enyl]-1,3-dioxolane
CID 135079611
(4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane
CID 134895993
(3aR,4R,6aR)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 155933318
(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 166438169
1,3-Dioxolane, 2,2-dimethyl-4,5-di-1-propenyl-
CID 5363640
4-(chloromethyl)-2-methyl-2-[(1E,3E)-penta-1,3-dienyl]-1,3-dioxolane
CID 15695813
(4R,5R)-2,2-dimethyl-4,5-bis[(E)-prop-1-enyl]-1,3-dioxolane
CID 11126907
(4S)-4-[(E)-but-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 59958799
(4S)-2,2-dimethyl-4-[(E)-prop-1-enyl]-1,3-dioxolane
CID 59971305
(4R)-2,2-dimethyl-4-[(E)-prop-1-enyl]-1,3-dioxolane
CID 59971308
(4R)-2,2-dimethyl-4-[(Z)-prop-1-enyl]-1,3-dioxolane
CID 67817557

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane (CID 10888457) is (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H](/C=C/CCl)O1.
What is the InChIKey of (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KYZOEZHRMQLZPD-SDLBARTOSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-8(2)10-6-7(11-8)4-3-5-9/h3-4,7H,5-6H2,1-2H3/b4-3+/t7-/m0/s1.
What are the key properties of (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 176.64 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-3-chloroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10888457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).