(3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol

C16H16F2O2 — CID 145479643

IUPAC(3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol
SMILESC=C/C(O)=C\C(=C)C#CC(=C)/C=C(/C)C(=C)OC(F)F
InChIInChI=1S/C16H16F2O2/c1-6-15(19)10-12(3)8-7-11(2)9-13(4)14(5)20-16(17)18/h6,9-10,16,19H,1-3,5H2,4H3/b13-9-,15-10+
InChIKeyYNRVCMYTRDXJIZ-AYMWWVTDSA-N
MW278.30 g/mol
LogP4.43
Rot. Bonds6

About (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol

(3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol (PubChem CID 145479643) has the molecular formula C16H16F2O2 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol.

Molecular Properties

Compound Name(3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol
PubChem CID145479643
Molecular FormulaC16H16F2O2
Molecular Weight278.30 g/mol
Exact Mass278.11
IUPAC Name(3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol
SMILESC=C/C(O)=C\C(=C)C#CC(=C)/C=C(/C)C(=C)OC(F)F
InChIInChI=1S/C16H16F2O2/c1-6-15(19)10-12(3)8-7-11(2)9-13(4)14(5)20-16(17)18/h6,9-10,16,19H,1-3,5H2,4H3/b13-9-,15-10+
InChIKeyYNRVCMYTRDXJIZ-AYMWWVTDSA-N
XLogP4.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 139376911
(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
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4-ethenyl-3-ethylidene-2-(1-fluoroethoxy)hexa-1,4-diene
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(3Z,5Z)-3,5-dimethyl-4-propan-2-ylhepta-1,3,5-triene
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(3Z,5Z)-4-methylhepta-1,3,5-triene-2,5-diol
CID 122535316
(2E,4Z)-3-(difluoromethoxy)-4,6-dimethylhepta-2,4-diene
CID 134430544
(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne
CID 154695464
(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne
CID 144911780
1,3-dihydroxypenta-2,4-dienylidenetungsten
CID 157079397
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
(3Z,7Z)-2-methoxy-3-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 142839425

Frequently Asked Questions

What is the IUPAC name of (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol?
The IUPAC name of (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol (CID 145479643) is (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol.
What is the SMILES notation for (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol?
The canonical SMILES for (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol is C=C/C(O)=C\C(=C)C#CC(=C)/C=C(/C)C(=C)OC(F)F.
What is the InChIKey of (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol?
The InChIKey is YNRVCMYTRDXJIZ-AYMWWVTDSA-N. The full InChI is InChI=1S/C16H16F2O2/c1-6-15(19)10-12(3)8-7-11(2)9-13(4)14(5)20-16(17)18/h6,9-10,16,19H,1-3,5H2,4H3/b13-9-,15-10+.
What are the key properties of (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol?
(3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol has a molecular weight of 278.30 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9Z)-11-(difluoromethoxy)-10-methyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yn-3-ol is sourced from PubChem (CID 145479643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).