ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate

C48H99NO4 — CID 176680676

IUPACethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
SMILESCC.CCCCCCC(CCCC)C(=O)OCCCCCCCCCCN(CC)CCC.CCCCCCCOC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C27H55NO2.C19H38O2.C2H6/c1-5-9-11-18-22-26(21-10-6-2)27(29)30-25-20-17-15-13-12-14-16-19-24-28(8-4)23-7-3;1-4-7-10-12-14-17-21-19(20)18(15-9-6-3)16-13-11-8-5-2;1-2/h26H,5-25H2,1-4H3;18H,4-17H2,1-3H3;1-2H3
InChIKeyXGCQJOJTERAVIV-UHFFFAOYSA-N
MW754.32 g/mol
LogP15.46
Rot. Bonds38

About ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate

ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate (PubChem CID 176680676) has the molecular formula C48H99NO4 and a molecular weight of 754.32 g/mol. Its IUPAC name is ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate.

Molecular Properties

Compound Nameethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
PubChem CID176680676
Molecular FormulaC48H99NO4
Molecular Weight754.32 g/mol
Exact Mass753.76
IUPAC Nameethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
SMILESCC.CCCCCCC(CCCC)C(=O)OCCCCCCCCCCN(CC)CCC.CCCCCCCOC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C27H55NO2.C19H38O2.C2H6/c1-5-9-11-18-22-26(21-10-6-2)27(29)30-25-20-17-15-13-12-14-16-19-24-28(8-4)23-7-3;1-4-7-10-12-14-17-21-19(20)18(15-9-6-3)16-13-11-8-5-2;1-2/h26H,5-25H2,1-4H3;18H,4-17H2,1-3H3;1-2H3
InChIKeyXGCQJOJTERAVIV-UHFFFAOYSA-N
XLogP15.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.32
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
CID 163299451
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
octyl 2-butyldocosanoate
CID 174740469
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
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
[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
CID 170679967
[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
CID 170679983
9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
CID 155719772

Frequently Asked Questions

What is the IUPAC name of ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate?
The IUPAC name of ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate (CID 176680676) is ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate.
What is the SMILES notation for ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate?
The canonical SMILES for ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate is CC.CCCCCCC(CCCC)C(=O)OCCCCCCCCCCN(CC)CCC.CCCCCCCOC(=O)C(CCCC)CCCCCC.
What is the InChIKey of ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate?
The InChIKey is XGCQJOJTERAVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2.C19H38O2.C2H6/c1-5-9-11-18-22-26(21-10-6-2)27(29)30-25-20-17-15-13-12-14-16-19-24-28(8-4)23-7-3;1-4-7-10-12-14-17-21-19(20)18(15-9-6-3)16-13-11-8-5-2;1-2/h26H,5-25H2,1-4H3;18H,4-17H2,1-3H3;1-2H3.
What are the key properties of ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate?
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate has a molecular weight of 754.32 g/mol, XLogP of 15.46, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate is sourced from PubChem (CID 176680676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).