(E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene

C20H39FO — CID 134864029

IUPAC(E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene
SMILESCCCCCCCCC/C=C/OC[C@@H](F)CCCCC(C)C
InChIInChI=1S/C20H39FO/c1-4-5-6-7-8-9-10-11-14-17-22-18-20(21)16-13-12-15-19(2)3/h14,17,19-20H,4-13,15-16,18H2,1-3H3/b17-14+/t20-/m0/s1
InChIKeyQODMNTAIAPXDRY-QMEWPPBRSA-N
MW314.53 g/mol
LogP7.21
Rot. Bonds16

About (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene

(E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene (PubChem CID 134864029) has the molecular formula C20H39FO and a molecular weight of 314.53 g/mol. Its IUPAC name is (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene.

Molecular Properties

Compound Name(E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene
PubChem CID134864029
Molecular FormulaC20H39FO
Molecular Weight314.53 g/mol
Exact Mass314.30
IUPAC Name(E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene
SMILESCCCCCCCCC/C=C/OC[C@@H](F)CCCCC(C)C
InChIInChI=1S/C20H39FO/c1-4-5-6-7-8-9-10-11-14-17-22-18-20(21)16-13-12-15-19(2)3/h14,17,19-20H,4-13,15-16,18H2,1-3H3/b17-14+/t20-/m0/s1
InChIKeyQODMNTAIAPXDRY-QMEWPPBRSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.53
LogP ≤ 57.21
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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Related Compounds

(E)-1-[(1S)-1-fluoro-6-methylheptoxy]undec-1-ene
CID 11370056
10-Methoxy-9-methyldec-1-ene
CID 17824989
9-Methoxy-8-methylnon-1-ene
CID 17825243
11-Butoxy-8,9-diethylundec-1-ene
CID 17825245
11-Ethoxy-8-propylundec-1-ene
CID 17825249
3-Pentyl-2,3-dihydrofuran
CID 54498734
2-Oct-1-enoxyethylcyclohexane
CID 56987669
2-Octadecoxyethenylcyclohexane
CID 57025931
4-Oct-1-enoxybutylcyclohexane
CID 57107856
3-Hept-1-enoxypropylcyclohexane
CID 57142799
4-Hept-1-enoxybutylcyclohexane
CID 57178146
3-Oct-1-enoxypropylcyclohexane
CID 57190977

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene?
The IUPAC name of (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene (CID 134864029) is (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene.
What is the SMILES notation for (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene?
The canonical SMILES for (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene is CCCCCCCCC/C=C/OC[C@@H](F)CCCCC(C)C.
What is the InChIKey of (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene?
The InChIKey is QODMNTAIAPXDRY-QMEWPPBRSA-N. The full InChI is InChI=1S/C20H39FO/c1-4-5-6-7-8-9-10-11-14-17-22-18-20(21)16-13-12-15-19(2)3/h14,17,19-20H,4-13,15-16,18H2,1-3H3/b17-14+/t20-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene?
(E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene has a molecular weight of 314.53 g/mol, XLogP of 7.21, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-fluoro-7-methyloctoxy]undec-1-ene is sourced from PubChem (CID 134864029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).