4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid

C28H53NO6 — CID 54584287

IUPAC4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C28H53NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-27(34)29-28(2,22-20-25(30)31)23-21-26(32)33/h3-24H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyLNEORXLRCVDVBZ-UHFFFAOYSA-N
MW499.73 g/mol
LogP7.85
Rot. Bonds25

About 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid

4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid (PubChem CID 54584287) has the molecular formula C28H53NO6 and a molecular weight of 499.73 g/mol. Its IUPAC name is 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid
PubChem CID54584287
Molecular FormulaC28H53NO6
Molecular Weight499.73 g/mol
Exact Mass499.39
IUPAC Name4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C28H53NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-27(34)29-28(2,22-20-25(30)31)23-21-26(32)33/h3-24H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyLNEORXLRCVDVBZ-UHFFFAOYSA-N
XLogP7.85
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-carboxyethyl)-4-(docosoxycarbonylamino)heptanedioic acid
CID 44572434
4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
CID 71593431
3-(octoxycarbonylamino)propanoic acid
CID 11096866
hexyl N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672156
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
12-heptoxycarbonyloxydodecanoic acid
CID 57225474
dodecoxycarbonylcarbamic acid
CID 19778443
henicosyl N-aminocarbamate
CID 174861039
octyl N-aminocarbamate
CID 129323256
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid?
The IUPAC name of 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid (CID 54584287) is 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid?
The canonical SMILES for 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid?
The InChIKey is LNEORXLRCVDVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-27(34)29-28(2,22-20-25(30)31)23-21-26(32)33/h3-24H2,1-2H3,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid?
4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid has a molecular weight of 499.73 g/mol, XLogP of 7.85, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 54584287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).