1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid

C9H16O5 — CID 90016295

IUPAC1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(C(=O)O)(C(C)O)C1
InChIInChI=1S/C9H16O5/c1-6(10)8(7(11)12)4-9(5-8,13-2)14-3/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeySORIVZDYSQTNQU-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.22
Rot. Bonds4

About 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid

1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid (PubChem CID 90016295) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
PubChem CID90016295
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(C(=O)O)(C(C)O)C1
InChIInChI=1S/C9H16O5/c1-6(10)8(7(11)12)4-9(5-8,13-2)14-3/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeySORIVZDYSQTNQU-UHFFFAOYSA-N
XLogP0.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid (CID 90016295) is 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid is COC1(OC)CC(C(=O)O)(C(C)O)C1.
What is the InChIKey of 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The InChIKey is SORIVZDYSQTNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-6(10)8(7(11)12)4-9(5-8,13-2)14-3/h6,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid has a molecular weight of 204.22 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 90016295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).