5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol

C12H19FO3 — CID 143638124

IUPAC5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol
SMILESC=C/C=C(F)\C=C(/C)OCCCC(C)(O)O
InChIInChI=1S/C12H19FO3/c1-4-6-11(13)9-10(2)16-8-5-7-12(3,14)15/h4,6,9,14-15H,1,5,7-8H2,2-3H3/b10-9+,11-6+
InChIKeyLCPUNZXFLJBLOA-HUJSXLBNSA-N
MW230.28 g/mol
LogP2.43
Rot. Bonds7

About 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol

5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol (PubChem CID 143638124) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol.

Molecular Properties

Compound Name5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol
PubChem CID143638124
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Name5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol
SMILESC=C/C=C(F)\C=C(/C)OCCCC(C)(O)O
InChIInChI=1S/C12H19FO3/c1-4-6-11(13)9-10(2)16-8-5-7-12(3,14)15/h4,6,9,14-15H,1,5,7-8H2,2-3H3/b10-9+,11-6+
InChIKeyLCPUNZXFLJBLOA-HUJSXLBNSA-N
XLogP2.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-4,6-difluorohepta-1,3,5-triene
CID 142874217
2-penta-2,4-dien-2-yloxyethanol
CID 123362544
(3Z,5E)-6-(2,2-difluoroethoxy)-4-methylhepta-1,3,5-triene
CID 144673111
4,4-dimethylhexyl acetate
CID 90020632
(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid
CID 166951328
(E)-2-(3-fluoropropoxy)but-2-ene
CID 142369968
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244
(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate
CID 135279578
(2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
CID 142802565
(3E,5E)-6-fluoro-3-(3-methoxypropoxy)hepta-1,3,5-triene
CID 89318749
(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one
CID 162686711
3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate
CID 23346839

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol?
The IUPAC name of 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol (CID 143638124) is 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol.
What is the SMILES notation for 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol?
The canonical SMILES for 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol is C=C/C=C(F)\C=C(/C)OCCCC(C)(O)O.
What is the InChIKey of 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol?
The InChIKey is LCPUNZXFLJBLOA-HUJSXLBNSA-N. The full InChI is InChI=1S/C12H19FO3/c1-4-6-11(13)9-10(2)16-8-5-7-12(3,14)15/h4,6,9,14-15H,1,5,7-8H2,2-3H3/b10-9+,11-6+.
What are the key properties of 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol?
5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol has a molecular weight of 230.28 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol is sourced from PubChem (CID 143638124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).