ethane;nonyl 8-(methylamino)octanoate;propane

C31H73NO2 — CID 168985464

IUPACethane;nonyl 8-(methylamino)octanoate;propane
SMILESCC.CC.CCC.CCC.CCC.CCCCCCCCCOC(=O)CCCCCCCNC
InChIInChI=1S/C18H37NO2.3C3H8.2C2H6/c1-3-4-5-6-7-11-14-17-21-18(20)15-12-9-8-10-13-16-19-2;3*1-3-2;2*1-2/h19H,3-17H2,1-2H3;3*3H2,1-2H3;2*1-2H3
InChIKeySVVZROCAENKKFB-UHFFFAOYSA-N
MW491.93 g/mol
LogP11.14
Rot. Bonds16

About ethane;nonyl 8-(methylamino)octanoate;propane

ethane;nonyl 8-(methylamino)octanoate;propane (PubChem CID 168985464) has the molecular formula C31H73NO2 and a molecular weight of 491.93 g/mol. Its IUPAC name is ethane;nonyl 8-(methylamino)octanoate;propane.

Molecular Properties

Compound Nameethane;nonyl 8-(methylamino)octanoate;propane
PubChem CID168985464
Molecular FormulaC31H73NO2
Molecular Weight491.93 g/mol
Exact Mass491.56
IUPAC Nameethane;nonyl 8-(methylamino)octanoate;propane
SMILESCC.CC.CCC.CCC.CCC.CCCCCCCCCOC(=O)CCCCCCCNC
InChIInChI=1S/C18H37NO2.3C3H8.2C2H6/c1-3-4-5-6-7-11-14-17-21-18(20)15-12-9-8-10-13-16-19-2;3*1-3-2;2*1-2/h19H,3-17H2,1-2H3;3*3H2,1-2H3;2*1-2H3
InChIKeySVVZROCAENKKFB-UHFFFAOYSA-N
XLogP11.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 511.14
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

butyl 6-(methylamino)hexanoate
CID 14437323
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965

Frequently Asked Questions

What is the IUPAC name of ethane;nonyl 8-(methylamino)octanoate;propane?
The IUPAC name of ethane;nonyl 8-(methylamino)octanoate;propane (CID 168985464) is ethane;nonyl 8-(methylamino)octanoate;propane.
What is the SMILES notation for ethane;nonyl 8-(methylamino)octanoate;propane?
The canonical SMILES for ethane;nonyl 8-(methylamino)octanoate;propane is CC.CC.CCC.CCC.CCC.CCCCCCCCCOC(=O)CCCCCCCNC.
What is the InChIKey of ethane;nonyl 8-(methylamino)octanoate;propane?
The InChIKey is SVVZROCAENKKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2.3C3H8.2C2H6/c1-3-4-5-6-7-11-14-17-21-18(20)15-12-9-8-10-13-16-19-2;3*1-3-2;2*1-2/h19H,3-17H2,1-2H3;3*3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;nonyl 8-(methylamino)octanoate;propane?
ethane;nonyl 8-(methylamino)octanoate;propane has a molecular weight of 491.93 g/mol, XLogP of 11.14, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;nonyl 8-(methylamino)octanoate;propane is sourced from PubChem (CID 168985464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).