1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane

C19H35ClO5 — CID 21275773

IUPAC1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane
SMILESC=CC1OCC(C)(C)CO1.CC1(C)COC(CCCC(O)CCl)OC1
InChIInChI=1S/C11H21ClO3.C8H14O2/c1-11(2)7-14-10(15-8-11)5-3-4-9(13)6-12;1-4-7-9-5-8(2,3)6-10-7/h9-10,13H,3-8H2,1-2H3;4,7H,1,5-6H2,2-3H3
InChIKeyMRWUMJFZJOOKDQ-UHFFFAOYSA-N
MW378.94 g/mol
LogP3.73
Rot. Bonds6

About 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane

1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane (PubChem CID 21275773) has the molecular formula C19H35ClO5 and a molecular weight of 378.94 g/mol. Its IUPAC name is 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane
PubChem CID21275773
Molecular FormulaC19H35ClO5
Molecular Weight378.94 g/mol
Exact Mass378.22
IUPAC Name1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane
SMILESC=CC1OCC(C)(C)CO1.CC1(C)COC(CCCC(O)CCl)OC1
InChIInChI=1S/C11H21ClO3.C8H14O2/c1-11(2)7-14-10(15-8-11)5-3-4-9(13)6-12;1-4-7-9-5-8(2,3)6-10-7/h9-10,13H,3-8H2,1-2H3;4,7H,1,5-6H2,2-3H3
InChIKeyMRWUMJFZJOOKDQ-UHFFFAOYSA-N
XLogP3.73
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane (CID 21275773) is 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane is C=CC1OCC(C)(C)CO1.CC1(C)COC(CCCC(O)CCl)OC1.
What is the InChIKey of 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane?
The InChIKey is MRWUMJFZJOOKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO3.C8H14O2/c1-11(2)7-14-10(15-8-11)5-3-4-9(13)6-12;1-4-7-9-5-8(2,3)6-10-7/h9-10,13H,3-8H2,1-2H3;4,7H,1,5-6H2,2-3H3.
What are the key properties of 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane?
1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane has a molecular weight of 378.94 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 21275773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).