9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane

C39H85NO3 — CID 176936739

IUPAC9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane
SMILESC=C(C)CCC.CCC.CCC.CCC.CCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C24H49NO3.C6H12.3C3H8/c1-4-6-7-13-18-25(20-15-16-21-26)19-14-11-9-8-10-12-17-22-28-24(27)23(3)5-2;1-4-5-6(2)3;3*1-3-2/h23,26H,4-22H2,1-3H3;2,4-5H2,1,3H3;3*3H2,1-2H3
InChIKeyVNVIIUFRVHHJEB-UHFFFAOYSA-N
MW616.11 g/mol
LogP12.57
Rot. Bonds23

About 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane

9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane (PubChem CID 176936739) has the molecular formula C39H85NO3 and a molecular weight of 616.11 g/mol. Its IUPAC name is 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane.

Molecular Properties

Compound Name9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane
PubChem CID176936739
Molecular FormulaC39H85NO3
Molecular Weight616.11 g/mol
Exact Mass615.65
IUPAC Name9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane
SMILESC=C(C)CCC.CCC.CCC.CCC.CCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C24H49NO3.C6H12.3C3H8/c1-4-6-7-13-18-25(20-15-16-21-26)19-14-11-9-8-10-12-17-22-28-24(27)23(3)5-2;1-4-5-6(2)3;3*1-3-2/h23,26H,4-22H2,1-3H3;2,4-5H2,1,3H3;3*3H2,1-2H3
InChIKeyVNVIIUFRVHHJEB-UHFFFAOYSA-N
XLogP12.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.11
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane
CID 170615596
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974

Frequently Asked Questions

What is the IUPAC name of 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane?
The IUPAC name of 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane (CID 176936739) is 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane.
What is the SMILES notation for 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane?
The canonical SMILES for 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane is C=C(C)CCC.CCC.CCC.CCC.CCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane?
The InChIKey is VNVIIUFRVHHJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO3.C6H12.3C3H8/c1-4-6-7-13-18-25(20-15-16-21-26)19-14-11-9-8-10-12-17-22-28-24(27)23(3)5-2;1-4-5-6(2)3;3*1-3-2/h23,26H,4-22H2,1-3H3;2,4-5H2,1,3H3;3*3H2,1-2H3.
What are the key properties of 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane?
9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane has a molecular weight of 616.11 g/mol, XLogP of 12.57, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane is sourced from PubChem (CID 176936739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).