1-fluoropropyl 2-methylhexadec-2-enoate

C20H37FO2 — CID 174820971

IUPAC1-fluoropropyl 2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(C)C(=O)OC(F)CC
InChIInChI=1S/C20H37FO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)20(22)23-19(21)5-2/h17,19H,4-16H2,1-3H3
InChIKeyPQXYXXPYWFPHPD-UHFFFAOYSA-N
MW328.51 g/mol
LogP6.88
Rot. Bonds15

About 1-fluoropropyl 2-methylhexadec-2-enoate

1-fluoropropyl 2-methylhexadec-2-enoate (PubChem CID 174820971) has the molecular formula C20H37FO2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 1-fluoropropyl 2-methylhexadec-2-enoate.

Molecular Properties

Compound Name1-fluoropropyl 2-methylhexadec-2-enoate
PubChem CID174820971
Molecular FormulaC20H37FO2
Molecular Weight328.51 g/mol
Exact Mass328.28
IUPAC Name1-fluoropropyl 2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(C)C(=O)OC(F)CC
InChIInChI=1S/C20H37FO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)20(22)23-19(21)5-2/h17,19H,4-16H2,1-3H3
InChIKeyPQXYXXPYWFPHPD-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoropropyl 2-methylhexadec-2-enoate?
The IUPAC name of 1-fluoropropyl 2-methylhexadec-2-enoate (CID 174820971) is 1-fluoropropyl 2-methylhexadec-2-enoate.
What is the SMILES notation for 1-fluoropropyl 2-methylhexadec-2-enoate?
The canonical SMILES for 1-fluoropropyl 2-methylhexadec-2-enoate is CCCCCCCCCCCCCC=C(C)C(=O)OC(F)CC.
What is the InChIKey of 1-fluoropropyl 2-methylhexadec-2-enoate?
The InChIKey is PQXYXXPYWFPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37FO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)20(22)23-19(21)5-2/h17,19H,4-16H2,1-3H3.
What are the key properties of 1-fluoropropyl 2-methylhexadec-2-enoate?
1-fluoropropyl 2-methylhexadec-2-enoate has a molecular weight of 328.51 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropyl 2-methylhexadec-2-enoate is sourced from PubChem (CID 174820971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).