(2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene

C16H26F2O — CID 167102905

IUPAC(2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene
SMILESC/C=C(\C=C/C(CCCCC)=C(/C)CC)OC(F)F
InChIInChI=1S/C16H26F2O/c1-5-8-9-10-14(13(4)6-2)11-12-15(7-3)19-16(17)18/h7,11-12,16H,5-6,8-10H2,1-4H3/b12-11-,14-13-,15-7+
InChIKeyCNSBMJADWAMRER-GUQIQDKDSA-N
MW272.38 g/mol
LogP5.99
Rot. Bonds9

About (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene

(2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene (PubChem CID 167102905) has the molecular formula C16H26F2O and a molecular weight of 272.38 g/mol. Its IUPAC name is (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene.

Molecular Properties

Compound Name(2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene
PubChem CID167102905
Molecular FormulaC16H26F2O
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene
SMILESC/C=C(\C=C/C(CCCCC)=C(/C)CC)OC(F)F
InChIInChI=1S/C16H26F2O/c1-5-8-9-10-14(13(4)6-2)11-12-15(7-3)19-16(17)18/h7,11-12,16H,5-6,8-10H2,1-4H3/b12-11-,14-13-,15-7+
InChIKeyCNSBMJADWAMRER-GUQIQDKDSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.38
LogP ≤ 55.99
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene?
The IUPAC name of (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene (CID 167102905) is (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene.
What is the SMILES notation for (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene?
The canonical SMILES for (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene is C/C=C(\C=C/C(CCCCC)=C(/C)CC)OC(F)F.
What is the InChIKey of (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene?
The InChIKey is CNSBMJADWAMRER-GUQIQDKDSA-N. The full InChI is InChI=1S/C16H26F2O/c1-5-8-9-10-14(13(4)6-2)11-12-15(7-3)19-16(17)18/h7,11-12,16H,5-6,8-10H2,1-4H3/b12-11-,14-13-,15-7+.
What are the key properties of (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene?
(2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene has a molecular weight of 272.38 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-6-butan-2-ylidene-3-(difluoromethoxy)undeca-2,4-diene is sourced from PubChem (CID 167102905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).