2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene

C11H22O3 — CID 87865637

IUPAC2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene
SMILESC/C=C\O/C=C\C.CC(C)(CO)CO
InChIInChI=1S/C6H10O.C5H12O2/c1-3-5-7-6-4-2;1-5(2,3-6)4-7/h3-6H,1-2H3;6-7H,3-4H2,1-2H3/b5-3-,6-4-;
InChIKeyYBLZSJWMHAZRKT-VIOUERSGSA-N
MW202.29 g/mol
LogP2.07
Rot. Bonds4

About 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene

2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene (PubChem CID 87865637) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene
PubChem CID87865637
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene
SMILESC/C=C\O/C=C\C.CC(C)(CO)CO
InChIInChI=1S/C6H10O.C5H12O2/c1-3-5-7-6-4-2;1-5(2,3-6)4-7/h3-6H,1-2H3;6-7H,3-4H2,1-2H3/b5-3-,6-4-;
InChIKeyYBLZSJWMHAZRKT-VIOUERSGSA-N
XLogP2.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene (CID 87865637) is 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene is C/C=C\O/C=C\C.CC(C)(CO)CO.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene?
The InChIKey is YBLZSJWMHAZRKT-VIOUERSGSA-N. The full InChI is InChI=1S/C6H10O.C5H12O2/c1-3-5-7-6-4-2;1-5(2,3-6)4-7/h3-6H,1-2H3;6-7H,3-4H2,1-2H3/b5-3-,6-4-;.
What are the key properties of 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene?
2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene has a molecular weight of 202.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene is sourced from PubChem (CID 87865637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).