4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol

C19H32O4 — CID 167099079

IUPAC4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol
SMILESC=C(CO)C(C)CC1(CCC2OCCC2=C)OCC(C)(C)CO1
InChIInChI=1S/C19H32O4/c1-14-7-9-21-17(14)6-8-19(10-15(2)16(3)11-20)22-12-18(4,5)13-23-19/h15,17,20H,1,3,6-13H2,2,4-5H3
InChIKeyXEIUDWQWOZPGLA-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.46
Rot. Bonds7

About 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol

4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol (PubChem CID 167099079) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol
PubChem CID167099079
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol
SMILESC=C(CO)C(C)CC1(CCC2OCCC2=C)OCC(C)(C)CO1
InChIInChI=1S/C19H32O4/c1-14-7-9-21-17(14)6-8-19(10-15(2)16(3)11-20)22-12-18(4,5)13-23-19/h15,17,20H,1,3,6-13H2,2,4-5H3
InChIKeyXEIUDWQWOZPGLA-UHFFFAOYSA-N
XLogP3.46
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol?
The IUPAC name of 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol (CID 167099079) is 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol.
What is the SMILES notation for 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol?
The canonical SMILES for 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol is C=C(CO)C(C)CC1(CCC2OCCC2=C)OCC(C)(C)CO1.
What is the InChIKey of 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol?
The InChIKey is XEIUDWQWOZPGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-14-7-9-21-17(14)6-8-19(10-15(2)16(3)11-20)22-12-18(4,5)13-23-19/h15,17,20H,1,3,6-13H2,2,4-5H3.
What are the key properties of 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol?
4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol has a molecular weight of 324.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol is sourced from PubChem (CID 167099079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).