2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid

C14H24O4 — CID 67355801

IUPAC2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid
SMILESCCC(=CC(C)(C)COC1CCCCO1)C(=O)O
InChIInChI=1S/C14H24O4/c1-4-11(13(15)16)9-14(2,3)10-18-12-7-5-6-8-17-12/h9,12H,4-8,10H2,1-3H3,(H,15,16)
InChIKeyOKIWAZZXKKHRKN-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.98
Rot. Bonds6

About 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid

2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid (PubChem CID 67355801) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid
PubChem CID67355801
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid
SMILESCCC(=CC(C)(C)COC1CCCCO1)C(=O)O
InChIInChI=1S/C14H24O4/c1-4-11(13(15)16)9-14(2,3)10-18-12-7-5-6-8-17-12/h9,12H,4-8,10H2,1-3H3,(H,15,16)
InChIKeyOKIWAZZXKKHRKN-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
The IUPAC name of 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid (CID 67355801) is 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid.
What is the SMILES notation for 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
The canonical SMILES for 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid is CCC(=CC(C)(C)COC1CCCCO1)C(=O)O.
What is the InChIKey of 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
The InChIKey is OKIWAZZXKKHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-11(13(15)16)9-14(2,3)10-18-12-7-5-6-8-17-12/h9,12H,4-8,10H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid is sourced from PubChem (CID 67355801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).