ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol

C18H27FO3 — CID 143451254

IUPACethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol
SMILESCC.CCCc1ccc(OC2=C(F)CCC=C2)cc1.OCO
InChIInChI=1S/C15H17FO.C2H6.CH4O2/c1-2-5-12-8-10-13(11-9-12)17-15-7-4-3-6-14(15)16;1-2;2-1-3/h4,7-11H,2-3,5-6H2,1H3;1-2H3;2-3H,1H2
InChIKeyONUKTVGZNZMFOA-UHFFFAOYSA-N
MW310.41 g/mol
LogP4.50
Rot. Bonds4

About ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol

ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol (PubChem CID 143451254) has the molecular formula C18H27FO3 and a molecular weight of 310.41 g/mol. Its IUPAC name is ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol.

Molecular Properties

Compound Nameethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol
PubChem CID143451254
Molecular FormulaC18H27FO3
Molecular Weight310.41 g/mol
Exact Mass310.19
IUPAC Nameethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol
SMILESCC.CCCc1ccc(OC2=C(F)CCC=C2)cc1.OCO
InChIInChI=1S/C15H17FO.C2H6.CH4O2/c1-2-5-12-8-10-13(11-9-12)17-15-7-4-3-6-14(15)16;1-2;2-1-3/h4,7-11H,2-3,5-6H2,1H3;1-2H3;2-3H,1H2
InChIKeyONUKTVGZNZMFOA-UHFFFAOYSA-N
XLogP4.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol?
The IUPAC name of ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol (CID 143451254) is ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol.
What is the SMILES notation for ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol?
The canonical SMILES for ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol is CC.CCCc1ccc(OC2=C(F)CCC=C2)cc1.OCO.
What is the InChIKey of ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol?
The InChIKey is ONUKTVGZNZMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO.C2H6.CH4O2/c1-2-5-12-8-10-13(11-9-12)17-15-7-4-3-6-14(15)16;1-2;2-1-3/h4,7-11H,2-3,5-6H2,1H3;1-2H3;2-3H,1H2.
What are the key properties of ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol?
ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol has a molecular weight of 310.41 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-4-propylbenzene;methanediol is sourced from PubChem (CID 143451254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).