ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol

C37H77F3O6 — CID 143076474

IUPACethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol
SMILESC/C=C(\OCC)C(O)CC(C)(C)C.C/C=C(\OCC)C(O)CC(F)(F)F.CC.CC.CC.CC/C=C(\OCC)C(O)C(C)(C)CC
InChIInChI=1S/C12H24O2.C11H22O2.C8H13F3O2.3C2H6/c1-6-9-10(14-8-3)11(13)12(4,5)7-2;1-6-10(13-7-2)9(12)8-11(3,4)5;1-3-7(13-4-2)6(12)5-8(9,10)11;3*1-2/h9,11,13H,6-8H2,1-5H3;6,9,12H,7-8H2,1-5H3;3,6,12H,4-5H2,1-2H3;3*1-2H3/b10-9-;10-6-;7-3-;;;
InChIKeyLQMHICFIRIHAGZ-SOGMJFBWSA-N
MW675.01 g/mol
LogP11.16
Rot. Bonds14

About ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol

ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol (PubChem CID 143076474) has the molecular formula C37H77F3O6 and a molecular weight of 675.01 g/mol. Its IUPAC name is ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol.

Molecular Properties

Compound Nameethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol
PubChem CID143076474
Molecular FormulaC37H77F3O6
Molecular Weight675.01 g/mol
Exact Mass674.57
IUPAC Nameethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol
SMILESC/C=C(\OCC)C(O)CC(C)(C)C.C/C=C(\OCC)C(O)CC(F)(F)F.CC.CC.CC.CC/C=C(\OCC)C(O)C(C)(C)CC
InChIInChI=1S/C12H24O2.C11H22O2.C8H13F3O2.3C2H6/c1-6-9-10(14-8-3)11(13)12(4,5)7-2;1-6-10(13-7-2)9(12)8-11(3,4)5;1-3-7(13-4-2)6(12)5-8(9,10)11;3*1-2/h9,11,13H,6-8H2,1-5H3;6,9,12H,7-8H2,1-5H3;3,6,12H,4-5H2,1-2H3;3*1-2H3/b10-9-;10-6-;7-3-;;;
InChIKeyLQMHICFIRIHAGZ-SOGMJFBWSA-N
XLogP11.16
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol with MolForge

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Related Compounds

(Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol
CID 142810074
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(1-methylcyclopropyl)-(2-methyl-2,3-dihydrofuran-5-yl)methanol
CID 142810527
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-1-(1-methylcyclopropyl)-2-propan-2-yloxybut-2-en-1-ol
CID 142856848
ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol
CID 142883218
(Z)-3-ethoxy-5,5-dimethylhept-2-en-4-ol
CID 142810502
(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol;2-fluoropropane;(Z)-2-propan-2-yloxybut-2-en-1-ol
CID 142810509
(Z)-2,2-dimethyl-5-prop-1-en-2-yloxyoct-5-en-4-ol
CID 143077184
(Z)-6,6-dimethyl-3-propan-2-yloxyhept-2-en-4-ol
CID 143080358
(Z)-6,6-dimethyl-3-propoxyhept-2-en-4-ol
CID 142810510
(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol
CID 143076476
(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol
CID 143076477

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol?
The IUPAC name of ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol (CID 143076474) is ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol.
What is the SMILES notation for ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol?
The canonical SMILES for ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol is C/C=C(\OCC)C(O)CC(C)(C)C.C/C=C(\OCC)C(O)CC(F)(F)F.CC.CC.CC.CC/C=C(\OCC)C(O)C(C)(C)CC.
What is the InChIKey of ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol?
The InChIKey is LQMHICFIRIHAGZ-SOGMJFBWSA-N. The full InChI is InChI=1S/C12H24O2.C11H22O2.C8H13F3O2.3C2H6/c1-6-9-10(14-8-3)11(13)12(4,5)7-2;1-6-10(13-7-2)9(12)8-11(3,4)5;1-3-7(13-4-2)6(12)5-8(9,10)11;3*1-2/h9,11,13H,6-8H2,1-5H3;6,9,12H,7-8H2,1-5H3;3,6,12H,4-5H2,1-2H3;3*1-2H3/b10-9-;10-6-;7-3-;;;.
What are the key properties of ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol?
ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol has a molecular weight of 675.01 g/mol, XLogP of 11.16, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-ethoxy-6,6-dimethylhept-2-en-4-ol;(Z)-5-ethoxy-3,3-dimethyloct-5-en-4-ol;(Z)-4-ethoxy-1,1,1-trifluorohex-4-en-3-ol is sourced from PubChem (CID 143076474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).