(E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol

C9H16O3 — CID 46849632

IUPAC(E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol
SMILESC/C(=C\CC1(C)OCCO1)CO
InChIInChI=1S/C9H16O3/c1-8(7-10)3-4-9(2)11-5-6-12-9/h3,10H,4-7H2,1-2H3/b8-3+
InChIKeySMEAQCSJECOMQV-FPYGCLRLSA-N
MW172.22 g/mol
LogP1.08
Rot. Bonds3

About (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol

(E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol (PubChem CID 46849632) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol
PubChem CID46849632
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol
SMILESC/C(=C\CC1(C)OCCO1)CO
InChIInChI=1S/C9H16O3/c1-8(7-10)3-4-9(2)11-5-6-12-9/h3,10H,4-7H2,1-2H3/b8-3+
InChIKeySMEAQCSJECOMQV-FPYGCLRLSA-N
XLogP1.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol?
The IUPAC name of (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol (CID 46849632) is (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol?
The canonical SMILES for (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol is C/C(=C\CC1(C)OCCO1)CO.
What is the InChIKey of (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol?
The InChIKey is SMEAQCSJECOMQV-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(7-10)3-4-9(2)11-5-6-12-9/h3,10H,4-7H2,1-2H3/b8-3+.
What are the key properties of (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol?
(E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol has a molecular weight of 172.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-en-1-ol is sourced from PubChem (CID 46849632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).