3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid

C10H14O4 — CID 125487997

IUPAC3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid
SMILESCO[C@H]1CC(C#CC(=O)O)C[C@H]1OC
InChIInChI=1S/C10H14O4/c1-13-8-5-7(3-4-10(11)12)6-9(8)14-2/h7-9H,5-6H2,1-2H3,(H,11,12)/t7?,8-,9+
InChIKeyVTMQZTLUFHHEBT-CBLAIPOGSA-N
MW198.22 g/mol
LogP0.51
Rot. Bonds2

About 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid

3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid (PubChem CID 125487997) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid
PubChem CID125487997
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid
SMILESCO[C@H]1CC(C#CC(=O)O)C[C@H]1OC
InChIInChI=1S/C10H14O4/c1-13-8-5-7(3-4-10(11)12)6-9(8)14-2/h7-9H,5-6H2,1-2H3,(H,11,12)/t7?,8-,9+
InChIKeyVTMQZTLUFHHEBT-CBLAIPOGSA-N
XLogP0.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid?
The IUPAC name of 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid (CID 125487997) is 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid?
The canonical SMILES for 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid is CO[C@H]1CC(C#CC(=O)O)C[C@H]1OC.
What is the InChIKey of 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid?
The InChIKey is VTMQZTLUFHHEBT-CBLAIPOGSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-8-5-7(3-4-10(11)12)6-9(8)14-2/h7-9H,5-6H2,1-2H3,(H,11,12)/t7?,8-,9+.
What are the key properties of 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid?
3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3,4-dimethoxycyclopentyl]prop-2-ynoic acid is sourced from PubChem (CID 125487997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).