3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate

C18H27F3O7 — CID 174508223

IUPAC3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate
SMILESC=C(C)C(=O)OC(C)O.C=CC(=O)OC(F)(F)F.C=CC(CCC)CC(=O)O
InChIInChI=1S/C8H14O2.C6H10O3.C4H3F3O2/c1-3-5-7(4-2)6-8(9)10;1-4(2)6(8)9-5(3)7;1-2-3(8)9-4(5,6)7/h4,7H,2-3,5-6H2,1H3,(H,9,10);5,7H,1H2,2-3H3;2H,1H2
InChIKeyCTPIHUCLJNXFTD-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.74
Rot. Bonds8

About 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate

3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate (PubChem CID 174508223) has the molecular formula C18H27F3O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate.

Molecular Properties

Compound Name3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate
PubChem CID174508223
Molecular FormulaC18H27F3O7
Molecular Weight412.40 g/mol
Exact Mass412.17
IUPAC Name3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate
SMILESC=C(C)C(=O)OC(C)O.C=CC(=O)OC(F)(F)F.C=CC(CCC)CC(=O)O
InChIInChI=1S/C8H14O2.C6H10O3.C4H3F3O2/c1-3-5-7(4-2)6-8(9)10;1-4(2)6(8)9-5(3)7;1-2-3(8)9-4(5,6)7/h4,7H,2-3,5-6H2,1H3,(H,9,10);5,7H,1H2,2-3H3;2H,1H2
InChIKeyCTPIHUCLJNXFTD-UHFFFAOYSA-N
XLogP3.74
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate?
The IUPAC name of 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate (CID 174508223) is 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate.
What is the SMILES notation for 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate?
The canonical SMILES for 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate is C=C(C)C(=O)OC(C)O.C=CC(=O)OC(F)(F)F.C=CC(CCC)CC(=O)O.
What is the InChIKey of 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate?
The InChIKey is CTPIHUCLJNXFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C6H10O3.C4H3F3O2/c1-3-5-7(4-2)6-8(9)10;1-4(2)6(8)9-5(3)7;1-2-3(8)9-4(5,6)7/h4,7H,2-3,5-6H2,1H3,(H,9,10);5,7H,1H2,2-3H3;2H,1H2.
What are the key properties of 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate?
3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate has a molecular weight of 412.40 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate is sourced from PubChem (CID 174508223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).