2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid

C12H22O4 — CID 172645667

IUPAC2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid
SMILESC=CCC(CC(O)COCC(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-4-5-10(12(14)15)6-11(13)8-16-7-9(2)3/h4,9-11,13H,1,5-8H2,2-3H3,(H,14,15)
InChIKeyKHPYTNZYCIGMJA-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.69
Rot. Bonds9

About 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid

2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid (PubChem CID 172645667) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid
PubChem CID172645667
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid
SMILESC=CCC(CC(O)COCC(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-4-5-10(12(14)15)6-11(13)8-16-7-9(2)3/h4,9-11,13H,1,5-8H2,2-3H3,(H,14,15)
InChIKeyKHPYTNZYCIGMJA-UHFFFAOYSA-N
XLogP1.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
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-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid?
The IUPAC name of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid (CID 172645667) is 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid.
What is the SMILES notation for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid?
The canonical SMILES for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid is C=CCC(CC(O)COCC(C)C)C(=O)O.
What is the InChIKey of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid?
The InChIKey is KHPYTNZYCIGMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-10(12(14)15)6-11(13)8-16-7-9(2)3/h4,9-11,13H,1,5-8H2,2-3H3,(H,14,15).
What are the key properties of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid?
2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid has a molecular weight of 230.30 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]pent-4-enoic acid is sourced from PubChem (CID 172645667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).