methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate

C16H29FO3 — CID 58196002

IUPACmethyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate
SMILESC=C(C(C)(C)C)C(O)(CCCC(C)(C)F)CC(=O)OC
InChIInChI=1S/C16H29FO3/c1-12(14(2,3)4)16(19,11-13(18)20-7)10-8-9-15(5,6)17/h19H,1,8-11H2,2-7H3
InChIKeyOEZCOZRWHMQMQK-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.80
Rot. Bonds7

About methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate

methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate (PubChem CID 58196002) has the molecular formula C16H29FO3 and a molecular weight of 288.40 g/mol. Its IUPAC name is methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate
PubChem CID58196002
Molecular FormulaC16H29FO3
Molecular Weight288.40 g/mol
Exact Mass288.21
IUPAC Namemethyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate
SMILESC=C(C(C)(C)C)C(O)(CCCC(C)(C)F)CC(=O)OC
InChIInChI=1S/C16H29FO3/c1-12(14(2,3)4)16(19,11-13(18)20-7)10-8-9-15(5,6)17/h19H,1,8-11H2,2-7H3
InChIKeyOEZCOZRWHMQMQK-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate?
The IUPAC name of methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate (CID 58196002) is methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate.
What is the SMILES notation for methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate?
The canonical SMILES for methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate is C=C(C(C)(C)C)C(O)(CCCC(C)(C)F)CC(=O)OC.
What is the InChIKey of methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate?
The InChIKey is OEZCOZRWHMQMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FO3/c1-12(14(2,3)4)16(19,11-13(18)20-7)10-8-9-15(5,6)17/h19H,1,8-11H2,2-7H3.
What are the key properties of methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate?
methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate has a molecular weight of 288.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate is sourced from PubChem (CID 58196002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).