(4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane

C15H27ClO2 — CID 10849974

IUPAC(4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
SMILESCCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1CCl
InChIInChI=1S/C15H27ClO2/c1-4-5-6-7-8-9-10-11-13-14(12-16)18-15(2,3)17-13/h10-11,13-14H,4-9,12H2,1-3H3/b11-10-/t13-,14-/m0/s1
InChIKeyGVGHNKXVXBHVAD-VSERSJBDSA-N
MW274.83 g/mol
LogP4.66
Rot. Bonds8

About (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane

(4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane (PubChem CID 10849974) has the molecular formula C15H27ClO2 and a molecular weight of 274.83 g/mol. Its IUPAC name is (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
PubChem CID10849974
Molecular FormulaC15H27ClO2
Molecular Weight274.83 g/mol
Exact Mass274.17
IUPAC Name(4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
SMILESCCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1CCl
InChIInChI=1S/C15H27ClO2/c1-4-5-6-7-8-9-10-11-13-14(12-16)18-15(2,3)17-13/h10-11,13-14H,4-9,12H2,1-3H3/b11-10-/t13-,14-/m0/s1
InChIKeyGVGHNKXVXBHVAD-VSERSJBDSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane (CID 10849974) is (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane is CCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1CCl.
What is the InChIKey of (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
The InChIKey is GVGHNKXVXBHVAD-VSERSJBDSA-N. The full InChI is InChI=1S/C15H27ClO2/c1-4-5-6-7-8-9-10-11-13-14(12-16)18-15(2,3)17-13/h10-11,13-14H,4-9,12H2,1-3H3/b11-10-/t13-,14-/m0/s1.
What are the key properties of (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
(4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane has a molecular weight of 274.83 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane is sourced from PubChem (CID 10849974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).