2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate

C35H59NO7 — CID 155368708

IUPAC2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H59NO7/c1-4-7-10-16-21-30(20-9-6-3)29-41-34(37)24-19-15-13-12-14-18-23-32(22-17-11-8-5-2)42-35(38)43-33-27-25-31(26-28-33)36(39)40/h25-28,30,32H,4-24,29H2,1-3H3
InChIKeyXTOMFNJKXBMLCA-UHFFFAOYSA-N
MW605.86 g/mol
LogP10.89
Rot. Bonds27

About 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate

2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate (PubChem CID 155368708) has the molecular formula C35H59NO7 and a molecular weight of 605.86 g/mol. Its IUPAC name is 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate.

Molecular Properties

Compound Name2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
PubChem CID155368708
Molecular FormulaC35H59NO7
Molecular Weight605.86 g/mol
Exact Mass605.43
IUPAC Name2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H59NO7/c1-4-7-10-16-21-30(20-9-6-3)29-41-34(37)24-19-15-13-12-14-18-23-32(22-17-11-8-5-2)42-35(38)43-33-27-25-31(26-28-33)36(39)40/h25-28,30,32H,4-24,29H2,1-3H3
InChIKeyXTOMFNJKXBMLCA-UHFFFAOYSA-N
XLogP10.89
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
CID 153372706
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
(4-nitrophenyl) hexacosanoate
CID 10907416
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
CID 161022988

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate?
The IUPAC name of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate (CID 155368708) is 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate.
What is the SMILES notation for 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate?
The canonical SMILES for 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate is CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate?
The InChIKey is XTOMFNJKXBMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59NO7/c1-4-7-10-16-21-30(20-9-6-3)29-41-34(37)24-19-15-13-12-14-18-23-32(22-17-11-8-5-2)42-35(38)43-33-27-25-31(26-28-33)36(39)40/h25-28,30,32H,4-24,29H2,1-3H3.
What are the key properties of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate?
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate has a molecular weight of 605.86 g/mol, XLogP of 10.89, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate is sourced from PubChem (CID 155368708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).