undecyl 7-aminoheptanoate

C18H37NO2 — CID 10357405

IUPACundecyl 7-aminoheptanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCN
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-11-14-17-21-18(20)15-12-9-10-13-16-19/h2-17,19H2,1H3
InChIKeyMWNHCOJCVCDDCY-UHFFFAOYSA-N
MW299.50 g/mol
LogP4.97
Rot. Bonds16

About undecyl 7-aminoheptanoate

undecyl 7-aminoheptanoate (PubChem CID 10357405) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is undecyl 7-aminoheptanoate.

Molecular Properties

Compound Nameundecyl 7-aminoheptanoate
PubChem CID10357405
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Nameundecyl 7-aminoheptanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCN
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-11-14-17-21-18(20)15-12-9-10-13-16-19/h2-17,19H2,1H3
InChIKeyMWNHCOJCVCDDCY-UHFFFAOYSA-N
XLogP4.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Azaniumyloctanoate
CID 6994258
12-Azaniumyldodecanoate
CID 6997239
Octanoic acid, compd. with 1-octanamine (1:1)
CID 161224
Dodecyl 6-aminocaproate
CID 170251
Dodecyl 6-aminohexanoate;hydrochloride
CID 46887841
Ethyl 6-aminohexanoate
CID 406972
2-Aminoethyl dodecanoate
CID 414633
10-Azaniumyldecanoate
CID 2063379
11-Azaniumylundecanoate
CID 6995632
9-Azaniumylnonanoate
CID 36690094
Propan-2-yl 7-aminoheptanoate
CID 24629
Hexadecyl 4-aminobutanoate
CID 36853

Frequently Asked Questions

What is the IUPAC name of undecyl 7-aminoheptanoate?
The IUPAC name of undecyl 7-aminoheptanoate (CID 10357405) is undecyl 7-aminoheptanoate.
What is the SMILES notation for undecyl 7-aminoheptanoate?
The canonical SMILES for undecyl 7-aminoheptanoate is CCCCCCCCCCCOC(=O)CCCCCCN.
What is the InChIKey of undecyl 7-aminoheptanoate?
The InChIKey is MWNHCOJCVCDDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-11-14-17-21-18(20)15-12-9-10-13-16-19/h2-17,19H2,1H3.
What are the key properties of undecyl 7-aminoheptanoate?
undecyl 7-aminoheptanoate has a molecular weight of 299.50 g/mol, XLogP of 4.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 7-aminoheptanoate is sourced from PubChem (CID 10357405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).