undecyl (E)-4-fluoro-2-methylundec-2-enoate

C23H43FO2 — CID 139741369

IUPACundecyl (E)-4-fluoro-2-methylundec-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C(C)=C/C(F)CCCCCCC
InChIInChI=1S/C23H43FO2/c1-4-6-8-10-11-12-13-15-17-19-26-23(25)21(3)20-22(24)18-16-14-9-7-5-2/h20,22H,4-19H2,1-3H3/b21-20+
InChIKeyOHYLCTZYNCTZLD-QZQOTICOSA-N
MW370.59 g/mol
LogP7.71
Rot. Bonds18

About undecyl (E)-4-fluoro-2-methylundec-2-enoate

undecyl (E)-4-fluoro-2-methylundec-2-enoate (PubChem CID 139741369) has the molecular formula C23H43FO2 and a molecular weight of 370.59 g/mol. Its IUPAC name is undecyl (E)-4-fluoro-2-methylundec-2-enoate.

Molecular Properties

Compound Nameundecyl (E)-4-fluoro-2-methylundec-2-enoate
PubChem CID139741369
Molecular FormulaC23H43FO2
Molecular Weight370.59 g/mol
Exact Mass370.32
IUPAC Nameundecyl (E)-4-fluoro-2-methylundec-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C(C)=C/C(F)CCCCCCC
InChIInChI=1S/C23H43FO2/c1-4-6-8-10-11-12-13-15-17-19-26-23(25)21(3)20-22(24)18-16-14-9-7-5-2/h20,22H,4-19H2,1-3H3/b21-20+
InChIKeyOHYLCTZYNCTZLD-QZQOTICOSA-N
XLogP7.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 57.71
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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Related Compounds

Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Caprylyl Eicosenoate
CID 76962468
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Geranyl laurate
CID 6114709
(E)-3,7-Dimethyl-2,6-octadienyl decanoate
CID 15767023
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl decanoate
CID 56935986
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
CID 56935987
2-Propenoic acid, (9Z)-9-octadecen-1-yl ester
CID 6436391
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
(+)-sarcophytoxin B
CID 14705435

Frequently Asked Questions

What is the IUPAC name of undecyl (E)-4-fluoro-2-methylundec-2-enoate?
The IUPAC name of undecyl (E)-4-fluoro-2-methylundec-2-enoate (CID 139741369) is undecyl (E)-4-fluoro-2-methylundec-2-enoate.
What is the SMILES notation for undecyl (E)-4-fluoro-2-methylundec-2-enoate?
The canonical SMILES for undecyl (E)-4-fluoro-2-methylundec-2-enoate is CCCCCCCCCCCOC(=O)/C(C)=C/C(F)CCCCCCC.
What is the InChIKey of undecyl (E)-4-fluoro-2-methylundec-2-enoate?
The InChIKey is OHYLCTZYNCTZLD-QZQOTICOSA-N. The full InChI is InChI=1S/C23H43FO2/c1-4-6-8-10-11-12-13-15-17-19-26-23(25)21(3)20-22(24)18-16-14-9-7-5-2/h20,22H,4-19H2,1-3H3/b21-20+.
What are the key properties of undecyl (E)-4-fluoro-2-methylundec-2-enoate?
undecyl (E)-4-fluoro-2-methylundec-2-enoate has a molecular weight of 370.59 g/mol, XLogP of 7.71, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (E)-4-fluoro-2-methylundec-2-enoate is sourced from PubChem (CID 139741369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).