hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate

C23H37NO7 — CID 68584643

IUPAChexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H32O2.C7H5NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-7(10)13-6-3-1-5(2-4-6)8(11)12/h2-15H2,1H3,(H,17,18);1-4H,(H,9,10)
InChIKeyDOGOLYDNMNAZMX-UHFFFAOYSA-N
MW439.55 g/mol
LogP7.20
Rot. Bonds16

About hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate

hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate (PubChem CID 68584643) has the molecular formula C23H37NO7 and a molecular weight of 439.55 g/mol. Its IUPAC name is hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate.

Molecular Properties

Compound Namehexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
PubChem CID68584643
Molecular FormulaC23H37NO7
Molecular Weight439.55 g/mol
Exact Mass439.26
IUPAC Namehexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H32O2.C7H5NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-7(10)13-6-3-1-5(2-4-6)8(11)12/h2-15H2,1H3,(H,17,18);1-4H,(H,9,10)
InChIKeyDOGOLYDNMNAZMX-UHFFFAOYSA-N
XLogP7.20
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
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CID 174895076
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
decyl (4-nitrophenyl) carbonate
CID 139808256
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
CID 161022988
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate?
The IUPAC name of hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate (CID 68584643) is hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate.
What is the SMILES notation for hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate?
The canonical SMILES for hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate is CCCCCCCCCCCCCCCC(=O)O.O=C(O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate?
The InChIKey is DOGOLYDNMNAZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C7H5NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-7(10)13-6-3-1-5(2-4-6)8(11)12/h2-15H2,1H3,(H,17,18);1-4H,(H,9,10).
What are the key properties of hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate?
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate has a molecular weight of 439.55 g/mol, XLogP of 7.20, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate is sourced from PubChem (CID 68584643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).