1-fluorooctyl 2-methylpentadec-2-enoate

C24H45FO2 — CID 175058203

IUPAC1-fluorooctyl 2-methylpentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(C)C(=O)OC(F)CCCCCCC
InChIInChI=1S/C24H45FO2/c1-4-6-8-10-11-12-13-14-15-17-18-20-22(3)24(26)27-23(25)21-19-16-9-7-5-2/h20,23H,4-19,21H2,1-3H3
InChIKeyDQXCWRYUINOROO-UHFFFAOYSA-N
MW384.62 g/mol
LogP8.44
Rot. Bonds19

About 1-fluorooctyl 2-methylpentadec-2-enoate

1-fluorooctyl 2-methylpentadec-2-enoate (PubChem CID 175058203) has the molecular formula C24H45FO2 and a molecular weight of 384.62 g/mol. Its IUPAC name is 1-fluorooctyl 2-methylpentadec-2-enoate.

Molecular Properties

Compound Name1-fluorooctyl 2-methylpentadec-2-enoate
PubChem CID175058203
Molecular FormulaC24H45FO2
Molecular Weight384.62 g/mol
Exact Mass384.34
IUPAC Name1-fluorooctyl 2-methylpentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(C)C(=O)OC(F)CCCCCCC
InChIInChI=1S/C24H45FO2/c1-4-6-8-10-11-12-13-14-15-17-18-20-22(3)24(26)27-23(25)21-19-16-9-7-5-2/h20,23H,4-19,21H2,1-3H3
InChIKeyDQXCWRYUINOROO-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.62
LogP ≤ 58.44
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-fluorooctyl 2-methylpentadec-2-enoate?
The IUPAC name of 1-fluorooctyl 2-methylpentadec-2-enoate (CID 175058203) is 1-fluorooctyl 2-methylpentadec-2-enoate.
What is the SMILES notation for 1-fluorooctyl 2-methylpentadec-2-enoate?
The canonical SMILES for 1-fluorooctyl 2-methylpentadec-2-enoate is CCCCCCCCCCCCC=C(C)C(=O)OC(F)CCCCCCC.
What is the InChIKey of 1-fluorooctyl 2-methylpentadec-2-enoate?
The InChIKey is DQXCWRYUINOROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45FO2/c1-4-6-8-10-11-12-13-14-15-17-18-20-22(3)24(26)27-23(25)21-19-16-9-7-5-2/h20,23H,4-19,21H2,1-3H3.
What are the key properties of 1-fluorooctyl 2-methylpentadec-2-enoate?
1-fluorooctyl 2-methylpentadec-2-enoate has a molecular weight of 384.62 g/mol, XLogP of 8.44, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorooctyl 2-methylpentadec-2-enoate is sourced from PubChem (CID 175058203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).