3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid

C10H18O3 — CID 66038595

IUPAC3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid
SMILESC=CC(O)(CC)C(C(=O)O)C(C)C
InChIInChI=1S/C10H18O3/c1-5-10(13,6-2)8(7(3)4)9(11)12/h5,7-8,13H,1,6H2,2-4H3,(H,11,12)
InChIKeyQQHDLDQMRYEVFZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.67
Rot. Bonds5

About 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid

3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid (PubChem CID 66038595) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid
PubChem CID66038595
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid
SMILESC=CC(O)(CC)C(C(=O)O)C(C)C
InChIInChI=1S/C10H18O3/c1-5-10(13,6-2)8(7(3)4)9(11)12/h5,7-8,13H,1,6H2,2-4H3,(H,11,12)
InChIKeyQQHDLDQMRYEVFZ-UHFFFAOYSA-N
XLogP1.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid (CID 66038595) is 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid is C=CC(O)(CC)C(C(=O)O)C(C)C.
What is the InChIKey of 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid?
The InChIKey is QQHDLDQMRYEVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-10(13,6-2)8(7(3)4)9(11)12/h5,7-8,13H,1,6H2,2-4H3,(H,11,12).
What are the key properties of 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid?
3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 66038595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).