2,2-dimethoxy-3-methylidenebutane-1,4-diol

C7H14O4 — CID 152580717

IUPAC2,2-dimethoxy-3-methylidenebutane-1,4-diol
SMILESC=C(CO)C(CO)(OC)OC
InChIInChI=1S/C7H14O4/c1-6(4-8)7(5-9,10-2)11-3/h8-9H,1,4-5H2,2-3H3
InChIKeyYTKHJPOVOQWDCB-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.48
Rot. Bonds5

About 2,2-dimethoxy-3-methylidenebutane-1,4-diol

2,2-dimethoxy-3-methylidenebutane-1,4-diol (PubChem CID 152580717) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2,2-dimethoxy-3-methylidenebutane-1,4-diol.

Molecular Properties

Compound Name2,2-dimethoxy-3-methylidenebutane-1,4-diol
PubChem CID152580717
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2,2-dimethoxy-3-methylidenebutane-1,4-diol
SMILESC=C(CO)C(CO)(OC)OC
InChIInChI=1S/C7H14O4/c1-6(4-8)7(5-9,10-2)11-3/h8-9H,1,4-5H2,2-3H3
InChIKeyYTKHJPOVOQWDCB-UHFFFAOYSA-N
XLogP-0.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-3-methylidenebutane-1,4-diol?
The IUPAC name of 2,2-dimethoxy-3-methylidenebutane-1,4-diol (CID 152580717) is 2,2-dimethoxy-3-methylidenebutane-1,4-diol.
What is the SMILES notation for 2,2-dimethoxy-3-methylidenebutane-1,4-diol?
The canonical SMILES for 2,2-dimethoxy-3-methylidenebutane-1,4-diol is C=C(CO)C(CO)(OC)OC.
What is the InChIKey of 2,2-dimethoxy-3-methylidenebutane-1,4-diol?
The InChIKey is YTKHJPOVOQWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-6(4-8)7(5-9,10-2)11-3/h8-9H,1,4-5H2,2-3H3.
What are the key properties of 2,2-dimethoxy-3-methylidenebutane-1,4-diol?
2,2-dimethoxy-3-methylidenebutane-1,4-diol has a molecular weight of 162.18 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-3-methylidenebutane-1,4-diol is sourced from PubChem (CID 152580717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).