butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol

C11H29FO3 — CID 160827501

IUPACbutane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol
SMILESC.CCC(O)CC.CCC(O)CO.[2H]CF
InChIInChI=1S/C5H12O.C4H10O2.CH3F.CH4/c1-3-5(6)4-2;1-2-4(6)3-5;1-2;/h5-6H,3-4H2,1-2H3;4-6H,2-3H2,1H3;1H3;1H4/i;;1D;
InChIKeySGJJUOILCUBLSQ-XZVVQQHRSA-N
MW229.35 g/mol
LogP2.14
Rot. Bonds4

About butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol

butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol (PubChem CID 160827501) has the molecular formula C11H29FO3 and a molecular weight of 229.35 g/mol. Its IUPAC name is butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol.

Molecular Properties

Compound Namebutane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol
PubChem CID160827501
Molecular FormulaC11H29FO3
Molecular Weight229.35 g/mol
Exact Mass229.22
IUPAC Namebutane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol
SMILESC.CCC(O)CC.CCC(O)CO.[2H]CF
InChIInChI=1S/C5H12O.C4H10O2.CH3F.CH4/c1-3-5(6)4-2;1-2-4(6)3-5;1-2;/h5-6H,3-4H2,1-2H3;4-6H,2-3H2,1H3;1H3;1H4/i;;1D;
InChIKeySGJJUOILCUBLSQ-XZVVQQHRSA-N
XLogP2.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
butane-1,2-diol;propane-1,1-diol
CID 87697932
pentan-3-ol
CID 11428
acetic acid;butane-1,2-diol
CID 71357816
pentan-3-ol;dihydrochloride
CID 141116397
decane-1,2,8-triol
CID 88722169
butan-2-ol;methane;pentan-3-ol
CID 160881005
butane-1,2-diol;bis(nitric acid)
CID 86200178
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
N-methylmethanamine;pentan-3-ol
CID 143532118

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol?
The IUPAC name of butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol (CID 160827501) is butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol.
What is the SMILES notation for butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol?
The canonical SMILES for butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol is C.CCC(O)CC.CCC(O)CO.[2H]CF.
What is the InChIKey of butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol?
The InChIKey is SGJJUOILCUBLSQ-XZVVQQHRSA-N. The full InChI is InChI=1S/C5H12O.C4H10O2.CH3F.CH4/c1-3-5(6)4-2;1-2-4(6)3-5;1-2;/h5-6H,3-4H2,1-2H3;4-6H,2-3H2,1H3;1H3;1H4/i;;1D;.
What are the key properties of butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol?
butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol has a molecular weight of 229.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol is sourced from PubChem (CID 160827501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).