hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid

C28H55NO10 — CID 175321766

IUPAChexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C12H23NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h2-15H2,1H3,(H,17,18);5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)
InChIKeyQHBXXZCNWOLUHJ-UHFFFAOYSA-N
MW565.75 g/mol
LogP2.59
Rot. Bonds23

About hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid

hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid (PubChem CID 175321766) has the molecular formula C28H55NO10 and a molecular weight of 565.75 g/mol. Its IUPAC name is hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid.

Molecular Properties

Compound Namehexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
PubChem CID175321766
Molecular FormulaC28H55NO10
Molecular Weight565.75 g/mol
Exact Mass565.38
IUPAC Namehexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C12H23NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h2-15H2,1H3,(H,17,18);5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)
InChIKeyQHBXXZCNWOLUHJ-UHFFFAOYSA-N
XLogP2.59
TPSA204.85 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 52.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
CID 3893142
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]nonanamide
CID 141113307
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]undecanamide
CID 141113312
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]heptanamide
CID 141113311

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
The IUPAC name of hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid (CID 175321766) is hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid.
What is the SMILES notation for hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
The canonical SMILES for hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid is CC(C)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
The InChIKey is QHBXXZCNWOLUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C12H23NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h2-15H2,1H3,(H,17,18);5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21).
What are the key properties of hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid has a molecular weight of 565.75 g/mol, XLogP of 2.59, 23 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid is sourced from PubChem (CID 175321766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).