(E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene

C19H37FO — CID 11370056

IUPAC(E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene
SMILESCCCCCCCCC/C=C/O[C@@H](F)CCCCC(C)C
InChIInChI=1S/C19H37FO/c1-4-5-6-7-8-9-10-11-14-17-21-19(20)16-13-12-15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3/b17-14+/t19-/m1/s1
InChIKeyXSQMDHQNVJGWSJ-DQSGYLJSSA-N
MW300.50 g/mol
LogP7.17
Rot. Bonds15

About (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene

(E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene (PubChem CID 11370056) has the molecular formula C19H37FO and a molecular weight of 300.50 g/mol. Its IUPAC name is (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene.

Molecular Properties

Compound Name(E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene
PubChem CID11370056
Molecular FormulaC19H37FO
Molecular Weight300.50 g/mol
Exact Mass300.28
IUPAC Name(E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene
SMILESCCCCCCCCC/C=C/O[C@@H](F)CCCCC(C)C
InChIInChI=1S/C19H37FO/c1-4-5-6-7-8-9-10-11-14-17-21-19(20)16-13-12-15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3/b17-14+/t19-/m1/s1
InChIKeyXSQMDHQNVJGWSJ-DQSGYLJSSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.50
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene?
The IUPAC name of (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene (CID 11370056) is (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene.
What is the SMILES notation for (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene?
The canonical SMILES for (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene is CCCCCCCCC/C=C/O[C@@H](F)CCCCC(C)C.
What is the InChIKey of (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene?
The InChIKey is XSQMDHQNVJGWSJ-DQSGYLJSSA-N. The full InChI is InChI=1S/C19H37FO/c1-4-5-6-7-8-9-10-11-14-17-21-19(20)16-13-12-15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3/b17-14+/t19-/m1/s1.
What are the key properties of (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene?
(E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene has a molecular weight of 300.50 g/mol, XLogP of 7.17, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene is sourced from PubChem (CID 11370056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).