1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol

C60H113NO6 — CID 87109966

IUPAC1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1cc([N+](=O)[O-])cc(OC(O)CCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H113NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57-54-56(61(63)64)55-58(67-59(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(57)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59,62H,4-53H2,1-3H3
InChIKeyCXZKMYKZQRDJTH-UHFFFAOYSA-N
MW944.56 g/mol
LogP20.83
Rot. Bonds55

About 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol

1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol (PubChem CID 87109966) has the molecular formula C60H113NO6 and a molecular weight of 944.56 g/mol. Its IUPAC name is 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol.

Molecular Properties

Compound Name1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol
PubChem CID87109966
Molecular FormulaC60H113NO6
Molecular Weight944.56 g/mol
Exact Mass943.86
IUPAC Name1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1cc([N+](=O)[O-])cc(OC(O)CCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H113NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57-54-56(61(63)64)55-58(67-59(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(57)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59,62H,4-53H2,1-3H3
InChIKeyCXZKMYKZQRDJTH-UHFFFAOYSA-N
XLogP20.83
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.56
LogP ≤ 520.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112101
5-nitro-2-tetradecoxyphenol
CID 19747178
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
CID 42612577
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-(difluoromethyl)-4-nitro-2-pentoxybenzene
CID 155169972
11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
CID 11535184
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2-butoxy-1,3,5-trinitrobenzene
CID 13463049

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol?
The IUPAC name of 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol (CID 87109966) is 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol.
What is the SMILES notation for 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol?
The canonical SMILES for 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol is CCCCCCCCCCCCCCCCCCOc1cc([N+](=O)[O-])cc(OC(O)CCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol?
The InChIKey is CXZKMYKZQRDJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H113NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57-54-56(61(63)64)55-58(67-59(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(57)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59,62H,4-53H2,1-3H3.
What are the key properties of 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol?
1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol has a molecular weight of 944.56 g/mol, XLogP of 20.83, 55 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol is sourced from PubChem (CID 87109966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).