1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol

C9H13F7O3 — CID 175008468

IUPAC1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol
SMILESCC(O)C(O)COCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F7O3/c1-5(17)6(18)4-19-3-2-7(10,11)8(12,13)9(14,15)16/h5-6,17-18H,2-4H2,1H3
InChIKeyWLEUTMVRMXUKCD-UHFFFAOYSA-N
MW302.19 g/mol
LogP1.97
Rot. Bonds7

About 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol

1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol (PubChem CID 175008468) has the molecular formula C9H13F7O3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol
PubChem CID175008468
Molecular FormulaC9H13F7O3
Molecular Weight302.19 g/mol
Exact Mass302.08
IUPAC Name1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol
SMILESCC(O)C(O)COCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F7O3/c1-5(17)6(18)4-19-3-2-7(10,11)8(12,13)9(14,15)16/h5-6,17-18H,2-4H2,1H3
InChIKeyWLEUTMVRMXUKCD-UHFFFAOYSA-N
XLogP1.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethoxy)butane-2,3-diol
CID 87403280
1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737839
2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine
CID 19043786
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)propan-2-yl prop-2-enoate
CID 141096135
5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid
CID 87699121
1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane
CID 172565136
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
12-ethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
CID 58954528
2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol
CID 161308858
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea
CID 155355113
2-[2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139594470

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol?
The IUPAC name of 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol (CID 175008468) is 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol.
What is the SMILES notation for 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol?
The canonical SMILES for 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol is CC(O)C(O)COCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol?
The InChIKey is WLEUTMVRMXUKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F7O3/c1-5(17)6(18)4-19-3-2-7(10,11)8(12,13)9(14,15)16/h5-6,17-18H,2-4H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol?
1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol has a molecular weight of 302.19 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol is sourced from PubChem (CID 175008468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).