2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

C11H18O5 — CID 114899466

IUPAC2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CC1(O)CCCC1)C(=O)O
InChIInChI=1S/C11H18O5/c1-10(8(12)13,9(14)16-2)7-11(15)5-3-4-6-11/h15H,3-7H2,1-2H3,(H,12,13)
InChIKeyOUHJKJUEZBDMLC-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.95
Rot. Bonds4

About 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899466) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899466
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CC1(O)CCCC1)C(=O)O
InChIInChI=1S/C11H18O5/c1-10(8(12)13,9(14)16-2)7-11(15)5-3-4-6-11/h15H,3-7H2,1-2H3,(H,12,13)
InChIKeyOUHJKJUEZBDMLC-UHFFFAOYSA-N
XLogP0.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899466) is 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(CC1(O)CCCC1)C(=O)O.
What is the InChIKey of 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is OUHJKJUEZBDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-10(8(12)13,9(14)16-2)7-11(15)5-3-4-6-11/h15H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 230.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).