4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol

C16H27FO3 — CID 68792071

IUPAC4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol
SMILESCC1(C)C(O)C=CC(F)(C2CCCCO2)C1CCCO
InChIInChI=1S/C16H27FO3/c1-15(2)12(6-5-10-18)16(17,9-8-13(15)19)14-7-3-4-11-20-14/h8-9,12-14,18-19H,3-7,10-11H2,1-2H3
InChIKeyBOCWNIIWZWZVGP-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.61
Rot. Bonds4

About 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol

4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol (PubChem CID 68792071) has the molecular formula C16H27FO3 and a molecular weight of 286.39 g/mol. Its IUPAC name is 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol
PubChem CID68792071
Molecular FormulaC16H27FO3
Molecular Weight286.39 g/mol
Exact Mass286.19
IUPAC Name4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol
SMILESCC1(C)C(O)C=CC(F)(C2CCCCO2)C1CCCO
InChIInChI=1S/C16H27FO3/c1-15(2)12(6-5-10-18)16(17,9-8-13(15)19)14-7-3-4-11-20-14/h8-9,12-14,18-19H,3-7,10-11H2,1-2H3
InChIKeyBOCWNIIWZWZVGP-UHFFFAOYSA-N
XLogP2.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
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 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol (CID 68792071) is 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol is CC1(C)C(O)C=CC(F)(C2CCCCO2)C1CCCO.
What is the InChIKey of 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol?
The InChIKey is BOCWNIIWZWZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO3/c1-15(2)12(6-5-10-18)16(17,9-8-13(15)19)14-7-3-4-11-20-14/h8-9,12-14,18-19H,3-7,10-11H2,1-2H3.
What are the key properties of 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol?
4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol has a molecular weight of 286.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 68792071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).