2-octyldecyl 7-(2-hydroxyethylamino)heptanoate

C27H55NO3 — CID 169317647

IUPAC2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCNCCO
InChIInChI=1S/C27H55NO3/c1-3-5-7-9-11-15-19-26(20-16-12-10-8-6-4-2)25-31-27(30)21-17-13-14-18-22-28-23-24-29/h26,28-29H,3-25H2,1-2H3
InChIKeyAJPMXBFRPAAVCK-UHFFFAOYSA-N
MW441.74 g/mol
LogP7.18
Rot. Bonds25

About 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate

2-octyldecyl 7-(2-hydroxyethylamino)heptanoate (PubChem CID 169317647) has the molecular formula C27H55NO3 and a molecular weight of 441.74 g/mol. Its IUPAC name is 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate.

Molecular Properties

Compound Name2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
PubChem CID169317647
Molecular FormulaC27H55NO3
Molecular Weight441.74 g/mol
Exact Mass441.42
IUPAC Name2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCNCCO
InChIInChI=1S/C27H55NO3/c1-3-5-7-9-11-15-19-26(20-16-12-10-8-6-4-2)25-31-27(30)21-17-13-14-18-22-28-23-24-29/h26,28-29H,3-25H2,1-2H3
InChIKeyAJPMXBFRPAAVCK-UHFFFAOYSA-N
XLogP7.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 57.18
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

2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
CID 175392355
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
heptyl 6-(2-hydroxyethylamino)hexanoate
CID 129286369
nonyl 9-(2-hydroxyethylamino)nonanoate
CID 164552720
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate?
The IUPAC name of 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate (CID 169317647) is 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate.
What is the SMILES notation for 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate?
The canonical SMILES for 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate is CCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCNCCO.
What is the InChIKey of 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate?
The InChIKey is AJPMXBFRPAAVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO3/c1-3-5-7-9-11-15-19-26(20-16-12-10-8-6-4-2)25-31-27(30)21-17-13-14-18-22-28-23-24-29/h26,28-29H,3-25H2,1-2H3.
What are the key properties of 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate?
2-octyldecyl 7-(2-hydroxyethylamino)heptanoate has a molecular weight of 441.74 g/mol, XLogP of 7.18, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 7-(2-hydroxyethylamino)heptanoate is sourced from PubChem (CID 169317647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).