2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid

C12H20O4 — CID 19599018

IUPAC2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid
SMILESC=CCCC(CC)(C(=O)O)C1(C)OCCO1
InChIInChI=1S/C12H20O4/c1-4-6-7-12(5-2,10(13)14)11(3)15-8-9-16-11/h4H,1,5-9H2,2-3H3,(H,13,14)
InChIKeyUDMMMBRANMWMLE-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.20
Rot. Bonds6

About 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid

2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid (PubChem CID 19599018) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid
PubChem CID19599018
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid
SMILESC=CCCC(CC)(C(=O)O)C1(C)OCCO1
InChIInChI=1S/C12H20O4/c1-4-6-7-12(5-2,10(13)14)11(3)15-8-9-16-11/h4H,1,5-9H2,2-3H3,(H,13,14)
InChIKeyUDMMMBRANMWMLE-UHFFFAOYSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.20
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 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid?
The IUPAC name of 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid (CID 19599018) is 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid.
What is the SMILES notation for 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid?
The canonical SMILES for 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid is C=CCCC(CC)(C(=O)O)C1(C)OCCO1.
What is the InChIKey of 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid?
The InChIKey is UDMMMBRANMWMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-7-12(5-2,10(13)14)11(3)15-8-9-16-11/h4H,1,5-9H2,2-3H3,(H,13,14).
What are the key properties of 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid?
2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid is sourced from PubChem (CID 19599018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).