(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one

C14H15F5O2 — CID 162686711

IUPAC(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one
SMILESC=C/C=C(\C=C(/C)C(F)(F)CC)C(/O)=C/C(=O)C(F)(F)F
InChIInChI=1S/C14H15F5O2/c1-4-6-10(7-9(3)13(15,16)5-2)11(20)8-12(21)14(17,18)19/h4,6-8,20H,1,5H2,2-3H3/b9-7+,10-6+,11-8-
InChIKeyWZSNCFSTPIZAKE-WMHOSJRHSA-N
MW310.26 g/mol
LogP4.66
Rot. Bonds6

About (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one

(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one (PubChem CID 162686711) has the molecular formula C14H15F5O2 and a molecular weight of 310.26 g/mol. Its IUPAC name is (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one.

Molecular Properties

Compound Name(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one
PubChem CID162686711
Molecular FormulaC14H15F5O2
Molecular Weight310.26 g/mol
Exact Mass310.10
IUPAC Name(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one
SMILESC=C/C=C(\C=C(/C)C(F)(F)CC)C(/O)=C/C(=O)C(F)(F)F
InChIInChI=1S/C14H15F5O2/c1-4-6-10(7-9(3)13(15,16)5-2)11(20)8-12(21)14(17,18)19/h4,6-8,20H,1,5H2,2-3H3/b9-7+,10-6+,11-8-
InChIKeyWZSNCFSTPIZAKE-WMHOSJRHSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-ol
CID 143407155
carbon monoxide;rhodium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135473693
(1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol
CID 89426000
(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide
CID 121464234
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);hex-3-yne;silver
CID 134901431
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);praseodymium
CID 6174066
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
CID 159734107
erbium;tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 102601436
(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
CID 143993556
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
CID 176670545
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one?
The IUPAC name of (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one (CID 162686711) is (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one.
What is the SMILES notation for (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one?
The canonical SMILES for (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one is C=C/C=C(\C=C(/C)C(F)(F)CC)C(/O)=C/C(=O)C(F)(F)F.
What is the InChIKey of (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one?
The InChIKey is WZSNCFSTPIZAKE-WMHOSJRHSA-N. The full InChI is InChI=1S/C14H15F5O2/c1-4-6-10(7-9(3)13(15,16)5-2)11(20)8-12(21)14(17,18)19/h4,6-8,20H,1,5H2,2-3H3/b9-7+,10-6+,11-8-.
What are the key properties of (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one?
(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one has a molecular weight of 310.26 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one is sourced from PubChem (CID 162686711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).