3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol

C19H34O3 — CID 57166201

IUPAC3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol
SMILESCC1=C(CCCCO[C@@H]2CCCCO2)CCC[C@H]1CCCO
InChIInChI=1S/C19H34O3/c1-16-17(9-6-10-18(16)11-7-13-20)8-2-4-14-21-19-12-3-5-15-22-19/h18-20H,2-15H2,1H3/t18-,19-/m0/s1
InChIKeyGETANHYNHJUPGQ-OALUTQOASA-N
MW310.48 g/mol
LogP4.59
Rot. Bonds9

About 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol

3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol (PubChem CID 57166201) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol
PubChem CID57166201
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol
SMILESCC1=C(CCCCO[C@@H]2CCCCO2)CCC[C@H]1CCCO
InChIInChI=1S/C19H34O3/c1-16-17(9-6-10-18(16)11-7-13-20)8-2-4-14-21-19-12-3-5-15-22-19/h18-20H,2-15H2,1H3/t18-,19-/m0/s1
InChIKeyGETANHYNHJUPGQ-OALUTQOASA-N
XLogP4.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol?
The IUPAC name of 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol (CID 57166201) is 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol?
The canonical SMILES for 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol is CC1=C(CCCCO[C@@H]2CCCCO2)CCC[C@H]1CCCO.
What is the InChIKey of 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol?
The InChIKey is GETANHYNHJUPGQ-OALUTQOASA-N. The full InChI is InChI=1S/C19H34O3/c1-16-17(9-6-10-18(16)11-7-13-20)8-2-4-14-21-19-12-3-5-15-22-19/h18-20H,2-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol?
3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol has a molecular weight of 310.48 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-methyl-3-[4-[(2R)-oxan-2-yl]oxybutyl]cyclohex-2-en-1-yl]propan-1-ol is sourced from PubChem (CID 57166201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).