octadecanoic acid;pentadecan-1-amine

C33H69NO2 — CID 174740594

IUPACoctadecanoic acid;pentadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCN
InChIInChI=1S/C18H36O2.C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-17H2,1H3,(H,19,20);2-16H2,1H3
InChIKeyCZTHBTRZOJACNN-UHFFFAOYSA-N
MW511.92 g/mol
LogP11.37
Rot. Bonds29

About octadecanoic acid;pentadecan-1-amine

octadecanoic acid;pentadecan-1-amine (PubChem CID 174740594) has the molecular formula C33H69NO2 and a molecular weight of 511.92 g/mol. Its IUPAC name is octadecanoic acid;pentadecan-1-amine.

Molecular Properties

Compound Nameoctadecanoic acid;pentadecan-1-amine
PubChem CID174740594
Molecular FormulaC33H69NO2
Molecular Weight511.92 g/mol
Exact Mass511.53
IUPAC Nameoctadecanoic acid;pentadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCN
InChIInChI=1S/C18H36O2.C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-17H2,1H3,(H,19,20);2-16H2,1H3
InChIKeyCZTHBTRZOJACNN-UHFFFAOYSA-N
XLogP11.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;pentan-1-amine
CID 161401164
decan-1-amine;dodecanoic acid
CID 173305256
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940
icosan-1-amine;octadecanoic acid
CID 174740583
pentan-1-amine;tetradecanoic acid
CID 174809000
5-aminopentan-1-ol;octanoic acid
CID 21259313
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
11-aminoundecanoic acid;ethane
CID 144914161

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;pentadecan-1-amine?
The IUPAC name of octadecanoic acid;pentadecan-1-amine (CID 174740594) is octadecanoic acid;pentadecan-1-amine.
What is the SMILES notation for octadecanoic acid;pentadecan-1-amine?
The canonical SMILES for octadecanoic acid;pentadecan-1-amine is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCN.
What is the InChIKey of octadecanoic acid;pentadecan-1-amine?
The InChIKey is CZTHBTRZOJACNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-17H2,1H3,(H,19,20);2-16H2,1H3.
What are the key properties of octadecanoic acid;pentadecan-1-amine?
octadecanoic acid;pentadecan-1-amine has a molecular weight of 511.92 g/mol, XLogP of 11.37, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;pentadecan-1-amine is sourced from PubChem (CID 174740594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).