4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid

C29H53NO8 — CID 44572432

IUPAC4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C29H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28(37)30-29(21-18-25(31)32,22-19-26(33)34)23-20-27(35)36/h2-24H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyCVXGXLGFNFCZCC-UHFFFAOYSA-N
MW543.74 g/mol
LogP7.31
Rot. Bonds27

About 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid

4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid (PubChem CID 44572432) has the molecular formula C29H53NO8 and a molecular weight of 543.74 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid
PubChem CID44572432
Molecular FormulaC29H53NO8
Molecular Weight543.74 g/mol
Exact Mass543.38
IUPAC Name4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C29H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28(37)30-29(21-18-25(31)32,22-19-26(33)34)23-20-27(35)36/h2-24H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyCVXGXLGFNFCZCC-UHFFFAOYSA-N
XLogP7.31
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid (CID 44572432) is 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid?
The InChIKey is CVXGXLGFNFCZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28(37)30-29(21-18-25(31)32,22-19-26(33)34)23-20-27(35)36/h2-24H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid has a molecular weight of 543.74 g/mol, XLogP of 7.31, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(octadecoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 44572432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).