[3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane

C16H34O4 — CID 161379899

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane
SMILESC.CC(C)C(CCC(C)(C)C)C(=O)OCC(CO)CO
InChIInChI=1S/C15H30O4.CH4/c1-11(2)13(6-7-15(3,4)5)14(18)19-10-12(8-16)9-17;/h11-13,16-17H,6-10H2,1-5H3;1H4
InChIKeyVROVLUILZYKIHX-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.87
Rot. Bonds8

About [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane

[3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane (PubChem CID 161379899) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane
PubChem CID161379899
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane
SMILESC.CC(C)C(CCC(C)(C)C)C(=O)OCC(CO)CO
InChIInChI=1S/C15H30O4.CH4/c1-11(2)13(6-7-15(3,4)5)14(18)19-10-12(8-16)9-17;/h11-13,16-17H,6-10H2,1-5H3;1H4
InChIKeyVROVLUILZYKIHX-UHFFFAOYSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-6,6-dimethylheptanoic acid
CID 157483134
5,5-dimethyl-2-propan-2-ylhexan-1-ol
CID 66057517
2,5,5-trimethylhexan-1-ol
CID 3020914
2-(aminooxymethyl)-3-methylbutanoic acid
CID 105429040
methyl (6R)-6-(hydroxymethyl)-9,9-dimethyldecanoate
CID 118887574
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate
CID 174541193
2,3,6,6-tetramethylheptanoic acid
CID 81009492
2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123332449
methane;2,2,6-trimethyl-5-propan-2-ylheptane
CID 160668864
2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
CID 115250399
[(2S)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]propyl] acetate
CID 10932579

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane (CID 161379899) is [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane is C.CC(C)C(CCC(C)(C)C)C(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane?
The InChIKey is VROVLUILZYKIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4.CH4/c1-11(2)13(6-7-15(3,4)5)14(18)19-10-12(8-16)9-17;/h11-13,16-17H,6-10H2,1-5H3;1H4.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane?
[3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane has a molecular weight of 290.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane is sourced from PubChem (CID 161379899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).