[(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol

C9H16O3 — CID 126516879

IUPAC[(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol
SMILESOCC1=C[C@@H](CO)CC(CO)C1
InChIInChI=1S/C9H16O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1,7,9-12H,2-6H2/t7-,9?/m1/s1
InChIKeyCTZQBBBULVXFSA-YOXFSPIKSA-N
MW172.22 g/mol
LogP-0.08
Rot. Bonds3

About [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol

[(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol (PubChem CID 126516879) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol
PubChem CID126516879
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol
SMILESOCC1=C[C@@H](CO)CC(CO)C1
InChIInChI=1S/C9H16O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1,7,9-12H,2-6H2/t7-,9?/m1/s1
InChIKeyCTZQBBBULVXFSA-YOXFSPIKSA-N
XLogP-0.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 5-0.08
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 [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
The IUPAC name of [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol (CID 126516879) is [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol.
What is the SMILES notation for [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
The canonical SMILES for [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol is OCC1=C[C@@H](CO)CC(CO)C1.
What is the InChIKey of [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
The InChIKey is CTZQBBBULVXFSA-YOXFSPIKSA-N. The full InChI is InChI=1S/C9H16O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1,7,9-12H,2-6H2/t7-,9?/m1/s1.
What are the key properties of [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
[(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol has a molecular weight of 172.22 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 126516879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).