(2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol

C13H20O4 — CID 176752004

IUPAC(2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol
SMILESC=CCOC1C=C(CO)CC2OC(C)(C)OC12
InChIInChI=1S/C13H20O4/c1-4-5-15-10-6-9(8-14)7-11-12(10)17-13(2,3)16-11/h4,6,10-12,14H,1,5,7-8H2,2-3H3
InChIKeyJOBUZSWATWDKHG-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.40
Rot. Bonds4

About (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol

(2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol (PubChem CID 176752004) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name(2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol
PubChem CID176752004
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol
SMILESC=CCOC1C=C(CO)CC2OC(C)(C)OC12
InChIInChI=1S/C13H20O4/c1-4-5-15-10-6-9(8-14)7-11-12(10)17-13(2,3)16-11/h4,6,10-12,14H,1,5,7-8H2,2-3H3
InChIKeyJOBUZSWATWDKHG-UHFFFAOYSA-N
XLogP1.40
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.40
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 (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol (CID 176752004) is (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol is C=CCOC1C=C(CO)CC2OC(C)(C)OC12.
What is the InChIKey of (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol?
The InChIKey is JOBUZSWATWDKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-15-10-6-9(8-14)7-11-12(10)17-13(2,3)16-11/h4,6,10-12,14H,1,5,7-8H2,2-3H3.
What are the key properties of (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol?
(2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol has a molecular weight of 240.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-7-prop-2-enoxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 176752004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).