hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid

C37H73NO6 — CID 175883903

IUPAChexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
SMILESCCCCCCCCCC(O)CCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C21H39NO5.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);16-17H,3-15H2,1-2H3/t18-;/m0./s1
InChIKeyHZUDNQQZVOVHOA-FERBBOLQSA-N
MW627.99 g/mol
LogP10.36
Rot. Bonds32

About hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid

hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid (PubChem CID 175883903) has the molecular formula C37H73NO6 and a molecular weight of 627.99 g/mol. Its IUPAC name is hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid.

Molecular Properties

Compound Namehexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
PubChem CID175883903
Molecular FormulaC37H73NO6
Molecular Weight627.99 g/mol
Exact Mass627.54
IUPAC Namehexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
SMILESCCCCCCCCCC(O)CCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C21H39NO5.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);16-17H,3-15H2,1-2H3/t18-;/m0./s1
InChIKeyHZUDNQQZVOVHOA-FERBBOLQSA-N
XLogP10.36
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.99
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
2-(3-hydroxyoctanoylamino)pentanedioic acid
CID 90258173
2-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690

Frequently Asked Questions

What is the IUPAC name of hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid?
The IUPAC name of hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid (CID 175883903) is hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid.
What is the SMILES notation for hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid?
The canonical SMILES for hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid is CCCCCCCCCC(O)CCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid?
The InChIKey is HZUDNQQZVOVHOA-FERBBOLQSA-N. The full InChI is InChI=1S/C21H39NO5.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);16-17H,3-15H2,1-2H3/t18-;/m0./s1.
What are the key properties of hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid?
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid has a molecular weight of 627.99 g/mol, XLogP of 10.36, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid is sourced from PubChem (CID 175883903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).