butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol

C19H30O7 — CID 159806018

IUPACbutanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol
SMILESCC(CO)OCC(O)CCCCc1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H24O3.C4H6O4/c1-13(11-16)18-12-15(17)10-6-5-9-14-7-3-2-4-8-14;5-3(6)1-2-4(7)8/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNKKCQKWWLRDAAE-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.09
Rot. Bonds12

About butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol

butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol (PubChem CID 159806018) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol.

Molecular Properties

Compound Namebutanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol
PubChem CID159806018
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namebutanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol
SMILESCC(CO)OCC(O)CCCCc1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H24O3.C4H6O4/c1-13(11-16)18-12-15(17)10-6-5-9-14-7-3-2-4-8-14;5-3(6)1-2-4(7)8/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNKKCQKWWLRDAAE-UHFFFAOYSA-N
XLogP2.09
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-1-propan-2-yloxypentan-2-ol
CID 14984664
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
(2R)-5-phenylpentane-1,2-diol
CID 102483629
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
15-phenylpentadecanoic acid
CID 2737151
4-[(2-hydroxy-6-phenylhexanoyl)amino]butanoic acid
CID 11572902
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 67710073
2-methyl-7-phenylheptan-3-ol
CID 10976646
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid
CID 88717716
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
butanedioic acid;2-(2-hydroxypropoxy)propan-1-ol;2-propan-2-yloxypropane
CID 87459792

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol?
The IUPAC name of butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol (CID 159806018) is butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol.
What is the SMILES notation for butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol?
The canonical SMILES for butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol is CC(CO)OCC(O)CCCCc1ccccc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol?
The InChIKey is NKKCQKWWLRDAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3.C4H6O4/c1-13(11-16)18-12-15(17)10-6-5-9-14-7-3-2-4-8-14;5-3(6)1-2-4(7)8/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol?
butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol has a molecular weight of 370.44 g/mol, XLogP of 2.09, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-(1-hydroxypropan-2-yloxy)-6-phenylhexan-2-ol is sourced from PubChem (CID 159806018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).