4,7-diaminoheptyl undecanoate

C18H38N2O2 — CID 87299658

IUPAC4,7-diaminoheptyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCCC(N)CCCN
InChIInChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-14-18(21)22-16-11-13-17(20)12-10-15-19/h17H,2-16,19-20H2,1H3
InChIKeyWCCVTQAEKCSSSN-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.91
Rot. Bonds16

About 4,7-diaminoheptyl undecanoate

4,7-diaminoheptyl undecanoate (PubChem CID 87299658) has the molecular formula C18H38N2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 4,7-diaminoheptyl undecanoate.

Molecular Properties

Compound Name4,7-diaminoheptyl undecanoate
PubChem CID87299658
Molecular FormulaC18H38N2O2
Molecular Weight314.51 g/mol
Exact Mass314.29
IUPAC Name4,7-diaminoheptyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCCC(N)CCCN
InChIInChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-14-18(21)22-16-11-13-17(20)12-10-15-19/h17H,2-16,19-20H2,1H3
InChIKeyWCCVTQAEKCSSSN-UHFFFAOYSA-N
XLogP3.91
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 6,11-diaminoundecanoate
CID 175415498
bis(4-aminodecyl) butanedioate
CID 175117757
4-aminobutyl decanoate
CID 57039982
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
dodecyl 4-aminobutanoate
CID 71385737
butyl 7-aminoheptanoate
CID 20502898
pentyl 4-aminobutanoate
CID 14697328
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
butyl pentacosanoate
CID 54548273
octadecyl octanoate;octyl octanoate
CID 161346280

Frequently Asked Questions

What is the IUPAC name of 4,7-diaminoheptyl undecanoate?
The IUPAC name of 4,7-diaminoheptyl undecanoate (CID 87299658) is 4,7-diaminoheptyl undecanoate.
What is the SMILES notation for 4,7-diaminoheptyl undecanoate?
The canonical SMILES for 4,7-diaminoheptyl undecanoate is CCCCCCCCCCC(=O)OCCCC(N)CCCN.
What is the InChIKey of 4,7-diaminoheptyl undecanoate?
The InChIKey is WCCVTQAEKCSSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-14-18(21)22-16-11-13-17(20)12-10-15-19/h17H,2-16,19-20H2,1H3.
What are the key properties of 4,7-diaminoheptyl undecanoate?
4,7-diaminoheptyl undecanoate has a molecular weight of 314.51 g/mol, XLogP of 3.91, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptyl undecanoate is sourced from PubChem (CID 87299658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).