2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate

C37H76N2O4 — CID 157146659

IUPAC2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate
SMILESCC(C)CCCC(CCC(C)C)OC(=O)CCCCN(C)C.CC(C)CCCC(CCC(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C19H39NO2.C18H37NO2/c1-16(2)10-9-11-18(14-13-17(3)4)22-19(21)12-7-8-15-20(5)6;1-15(2)9-7-10-17(13-12-16(3)4)21-18(20)11-8-14-19(5)6/h16-18H,7-15H2,1-6H3;15-17H,7-14H2,1-6H3
InChIKeyAKTYWAIUCRXPEJ-UHFFFAOYSA-N
MW613.03 g/mol
LogP9.40
Rot. Bonds25

About 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate

2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate (PubChem CID 157146659) has the molecular formula C37H76N2O4 and a molecular weight of 613.03 g/mol. Its IUPAC name is 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate.

Molecular Properties

Compound Name2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate
PubChem CID157146659
Molecular FormulaC37H76N2O4
Molecular Weight613.03 g/mol
Exact Mass612.58
IUPAC Name2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate
SMILESCC(C)CCCC(CCC(C)C)OC(=O)CCCCN(C)C.CC(C)CCCC(CCC(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C19H39NO2.C18H37NO2/c1-16(2)10-9-11-18(14-13-17(3)4)22-19(21)12-7-8-15-20(5)6;1-15(2)9-7-10-17(13-12-16(3)4)21-18(20)11-8-14-19(5)6/h16-18H,7-15H2,1-6H3;15-17H,7-14H2,1-6H3
InChIKeyAKTYWAIUCRXPEJ-UHFFFAOYSA-N
XLogP9.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 71610324
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
CID 123721786
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
1,17-bis[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,11-bis[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl 4-(dimethylamino)butanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 6-(dimethylamino)hexanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 5-(dimethylamino)pentanoate
CID 158810938
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate?
The IUPAC name of 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate (CID 157146659) is 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate.
What is the SMILES notation for 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate?
The canonical SMILES for 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate is CC(C)CCCC(CCC(C)C)OC(=O)CCCCN(C)C.CC(C)CCCC(CCC(C)C)OC(=O)CCCN(C)C.
What is the InChIKey of 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate?
The InChIKey is AKTYWAIUCRXPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2.C18H37NO2/c1-16(2)10-9-11-18(14-13-17(3)4)22-19(21)12-7-8-15-20(5)6;1-15(2)9-7-10-17(13-12-16(3)4)21-18(20)11-8-14-19(5)6/h16-18H,7-15H2,1-6H3;15-17H,7-14H2,1-6H3.
What are the key properties of 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate?
2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate has a molecular weight of 613.03 g/mol, XLogP of 9.40, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate is sourced from PubChem (CID 157146659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).