dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate

C39H77NO5 — CID 170431276

IUPACdioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate
SMILESCCCCCCCCCCN(CCCO)CCCCCCC(C)(C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C39H77NO5/c1-5-8-11-14-17-18-20-25-31-40(33-29-34-41)32-26-21-19-24-30-39(4,37(42)44-35-27-22-15-12-9-6-2)38(43)45-36-28-23-16-13-10-7-3/h41H,5-36H2,1-4H3
InChIKeyHNBJIKJBELZEHN-UHFFFAOYSA-N
MW640.05 g/mol
LogP10.58
Rot. Bonds35

About dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate

dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate (PubChem CID 170431276) has the molecular formula C39H77NO5 and a molecular weight of 640.05 g/mol. Its IUPAC name is dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate
PubChem CID170431276
Molecular FormulaC39H77NO5
Molecular Weight640.05 g/mol
Exact Mass639.58
IUPAC Namedioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate
SMILESCCCCCCCCCCN(CCCO)CCCCCCC(C)(C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C39H77NO5/c1-5-8-11-14-17-18-20-25-31-40(33-29-34-41)32-26-21-19-24-30-39(4,37(42)44-35-27-22-15-12-9-6-2)38(43)45-36-28-23-16-13-10-7-3/h41H,5-36H2,1-4H3
InChIKeyHNBJIKJBELZEHN-UHFFFAOYSA-N
XLogP10.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
CID 170431569
1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate
CID 170431269
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate
CID 170615576
heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate
CID 176602883
5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
CID 168999434
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
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
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate?
The IUPAC name of dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate (CID 170431276) is dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate.
What is the SMILES notation for dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate?
The canonical SMILES for dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate is CCCCCCCCCCN(CCCO)CCCCCCC(C)(C(=O)OCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate?
The InChIKey is HNBJIKJBELZEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO5/c1-5-8-11-14-17-18-20-25-31-40(33-29-34-41)32-26-21-19-24-30-39(4,37(42)44-35-27-22-15-12-9-6-2)38(43)45-36-28-23-16-13-10-7-3/h41H,5-36H2,1-4H3.
What are the key properties of dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate?
dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate has a molecular weight of 640.05 g/mol, XLogP of 10.58, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate is sourced from PubChem (CID 170431276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).