1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium

C13H28O5Ti — CID 146899661

IUPAC1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium
SMILESCC(O)CC(C)O.COC(O)=CC(O)C(C)(C)C.[Ti]
InChIInChI=1S/C8H16O3.C5H12O2.Ti/c1-8(2,3)6(9)5-7(10)11-4;1-4(6)3-5(2)7;/h5-6,9-10H,1-4H3;4-7H,3H2,1-2H3;
InChIKeyUILBPZYIKYYIEQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.57
Rot. Bonds4

About 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium

1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium (PubChem CID 146899661) has the molecular formula C13H28O5Ti and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium.

Molecular Properties

Compound Name1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium
PubChem CID146899661
Molecular FormulaC13H28O5Ti
Molecular Weight312.23 g/mol
Exact Mass312.14
IUPAC Name1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium
SMILESCC(O)CC(C)O.COC(O)=CC(O)C(C)(C)C.[Ti]
InChIInChI=1S/C8H16O3.C5H12O2.Ti/c1-8(2,3)6(9)5-7(10)11-4;1-4(6)3-5(2)7;/h5-6,9-10H,1-4H3;4-7H,3H2,1-2H3;
InChIKeyUILBPZYIKYYIEQ-UHFFFAOYSA-N
XLogP1.57
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium?
The IUPAC name of 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium (CID 146899661) is 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium.
What is the SMILES notation for 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium?
The canonical SMILES for 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium is CC(O)CC(C)O.COC(O)=CC(O)C(C)(C)C.[Ti].
What is the InChIKey of 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium?
The InChIKey is UILBPZYIKYYIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.C5H12O2.Ti/c1-8(2,3)6(9)5-7(10)11-4;1-4(6)3-5(2)7;/h5-6,9-10H,1-4H3;4-7H,3H2,1-2H3;.
What are the key properties of 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium?
1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium has a molecular weight of 312.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium is sourced from PubChem (CID 146899661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).