2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol

C9H16O3 — CID 91884924

IUPAC2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol
SMILESOCCC1=C(CO)[C@@H](CO)CC1
InChIInChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1
InChIKeySNRXLUZYBRTVHL-MRVPVSSYSA-N
MW172.22 g/mol
LogP0.06
Rot. Bonds4

About 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol

2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol (PubChem CID 91884924) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol
PubChem CID91884924
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol
SMILESOCCC1=C(CO)[C@@H](CO)CC1
InChIInChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1
InChIKeySNRXLUZYBRTVHL-MRVPVSSYSA-N
XLogP0.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
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-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol?
The IUPAC name of 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol (CID 91884924) is 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol.
What is the SMILES notation for 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol?
The canonical SMILES for 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol is OCCC1=C(CO)[C@@H](CO)CC1.
What is the InChIKey of 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol?
The InChIKey is SNRXLUZYBRTVHL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1.
What are the key properties of 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol?
2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol has a molecular weight of 172.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol is sourced from PubChem (CID 91884924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).