1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate

C20H27FO4 — CID 10498050

IUPAC1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate
SMILESC=CCCCCC(CF)OC(=O)c1c(CC=C)cc(OC)cc1OC
InChIInChI=1S/C20H27FO4/c1-5-7-8-9-11-16(14-21)25-20(22)19-15(10-6-2)12-17(23-3)13-18(19)24-4/h5-6,12-13,16H,1-2,7-11,14H2,3-4H3
InChIKeyOOAQNUGHDSHRSY-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.67
Rot. Bonds12

About 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate

1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate (PubChem CID 10498050) has the molecular formula C20H27FO4 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate.

Molecular Properties

Compound Name1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate
PubChem CID10498050
Molecular FormulaC20H27FO4
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate
SMILESC=CCCCCC(CF)OC(=O)c1c(CC=C)cc(OC)cc1OC
InChIInChI=1S/C20H27FO4/c1-5-7-8-9-11-16(14-21)25-20(22)19-15(10-6-2)12-17(23-3)13-18(19)24-4/h5-6,12-13,16H,1-2,7-11,14H2,3-4H3
InChIKeyOOAQNUGHDSHRSY-UHFFFAOYSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate?
The IUPAC name of 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate (CID 10498050) is 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate.
What is the SMILES notation for 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate?
The canonical SMILES for 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate is C=CCCCCC(CF)OC(=O)c1c(CC=C)cc(OC)cc1OC.
What is the InChIKey of 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate?
The InChIKey is OOAQNUGHDSHRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO4/c1-5-7-8-9-11-16(14-21)25-20(22)19-15(10-6-2)12-17(23-3)13-18(19)24-4/h5-6,12-13,16H,1-2,7-11,14H2,3-4H3.
What are the key properties of 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate?
1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate has a molecular weight of 350.43 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate is sourced from PubChem (CID 10498050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).