2,2-dimethyl-5-pent-4-enoxypentanoic acid

C12H22O3 — CID 79114949

IUPAC2,2-dimethyl-5-pent-4-enoxypentanoic acid
SMILESC=CCCCOCCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-4-5-6-9-15-10-7-8-12(2,3)11(13)14/h4H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyDVIFHOUMJHTFCH-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.86
Rot. Bonds9

About 2,2-dimethyl-5-pent-4-enoxypentanoic acid

2,2-dimethyl-5-pent-4-enoxypentanoic acid (PubChem CID 79114949) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-pent-4-enoxypentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-pent-4-enoxypentanoic acid
PubChem CID79114949
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2,2-dimethyl-5-pent-4-enoxypentanoic acid
SMILESC=CCCCOCCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-4-5-6-9-15-10-7-8-12(2,3)11(13)14/h4H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyDVIFHOUMJHTFCH-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-pent-4-enoxypentanoic acid?
The IUPAC name of 2,2-dimethyl-5-pent-4-enoxypentanoic acid (CID 79114949) is 2,2-dimethyl-5-pent-4-enoxypentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-pent-4-enoxypentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-pent-4-enoxypentanoic acid is C=CCCCOCCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-pent-4-enoxypentanoic acid?
The InChIKey is DVIFHOUMJHTFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-9-15-10-7-8-12(2,3)11(13)14/h4H,1,5-10H2,2-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-5-pent-4-enoxypentanoic acid?
2,2-dimethyl-5-pent-4-enoxypentanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-pent-4-enoxypentanoic acid is sourced from PubChem (CID 79114949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).