3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid

C14H24O4 — CID 85361533

IUPAC3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
SMILESC=C(C)C(CCC1(C)OCCO1)C(C)CC(=O)O
InChIInChI=1S/C14H24O4/c1-10(2)12(11(3)9-13(15)16)5-6-14(4)17-7-8-18-14/h11-12H,1,5-9H2,2-4H3,(H,15,16)
InChIKeyVLHGEWNMAPTUCI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.83
Rot. Bonds7

About 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid

3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid (PubChem CID 85361533) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
PubChem CID85361533
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
SMILESC=C(C)C(CCC1(C)OCCO1)C(C)CC(=O)O
InChIInChI=1S/C14H24O4/c1-10(2)12(11(3)9-13(15)16)5-6-14(4)17-7-8-18-14/h11-12H,1,5-9H2,2-4H3,(H,15,16)
InChIKeyVLHGEWNMAPTUCI-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.83
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 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
The IUPAC name of 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid (CID 85361533) is 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
The canonical SMILES for 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid is C=C(C)C(CCC1(C)OCCO1)C(C)CC(=O)O.
What is the InChIKey of 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
The InChIKey is VLHGEWNMAPTUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(2)12(11(3)9-13(15)16)5-6-14(4)17-7-8-18-14/h11-12H,1,5-9H2,2-4H3,(H,15,16).
What are the key properties of 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid?
3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid is sourced from PubChem (CID 85361533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).