3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid

C24H51NO4 — CID 87595066

IUPAC3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid
SMILESCC(C)C(O)(C(C)O)N(C)C.CCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C16H32O2.C8H19NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;1-6(2)8(11,7(3)10)9(4)5/h15H,3-14H2,1-2H3,(H,17,18);6-7,10-11H,1-5H3
InChIKeyKLUWKMXAKYPMQC-UHFFFAOYSA-N
MW417.68 g/mol
LogP5.68
Rot. Bonds16

About 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid

3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid (PubChem CID 87595066) has the molecular formula C24H51NO4 and a molecular weight of 417.68 g/mol. Its IUPAC name is 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid
PubChem CID87595066
Molecular FormulaC24H51NO4
Molecular Weight417.68 g/mol
Exact Mass417.38
IUPAC Name3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid
SMILESCC(C)C(O)(C(C)O)N(C)C.CCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C16H32O2.C8H19NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;1-6(2)8(11,7(3)10)9(4)5/h15H,3-14H2,1-2H3,(H,17,18);6-7,10-11H,1-5H3
InChIKeyKLUWKMXAKYPMQC-UHFFFAOYSA-N
XLogP5.68
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
2-methyloctanoic acid chloride
CID 86745562
methanol;2-methylheptanoic acid
CID 174821979
2,9,10-trimethyloctadecanoic acid
CID 14298664
2,11-dimethylhexadecanoic acid
CID 22251936
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
2,5-dimethylhexadecanoic acid
CID 22251811
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
2,4-dimethyltetradecanoic acid
CID 5282697
calcium;hydride;2-methylhexanoic acid
CID 173227921

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid?
The IUPAC name of 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid (CID 87595066) is 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid.
What is the SMILES notation for 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid?
The canonical SMILES for 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid is CC(C)C(O)(C(C)O)N(C)C.CCCCCCCCCCCCCC(C)C(=O)O.
What is the InChIKey of 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid?
The InChIKey is KLUWKMXAKYPMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C8H19NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;1-6(2)8(11,7(3)10)9(4)5/h15H,3-14H2,1-2H3,(H,17,18);6-7,10-11H,1-5H3.
What are the key properties of 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid?
3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid has a molecular weight of 417.68 g/mol, XLogP of 5.68, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid is sourced from PubChem (CID 87595066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).