acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane

C19H35NO6 — CID 90746016

IUPACacetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane
SMILESCC(=O)O.CCC.CCCC(C)CO[N+](=O)[O-].COCc1ccccc1
InChIInChI=1S/C8H10O.C6H13NO3.C3H8.C2H4O2/c1-9-7-8-5-3-2-4-6-8;1-3-4-6(2)5-10-7(8)9;1-3-2;1-2(3)4/h2-6H,7H2,1H3;6H,3-5H2,1-2H3;3H2,1-2H3;1H3,(H,3,4)
InChIKeyBIKWVAGLQIEORT-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.97
Rot. Bonds7

About acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane

acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane (PubChem CID 90746016) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane.

Molecular Properties

Compound Nameacetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane
PubChem CID90746016
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Nameacetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane
SMILESCC(=O)O.CCC.CCCC(C)CO[N+](=O)[O-].COCc1ccccc1
InChIInChI=1S/C8H10O.C6H13NO3.C3H8.C2H4O2/c1-9-7-8-5-3-2-4-6-8;1-3-4-6(2)5-10-7(8)9;1-3-2;1-2(3)4/h2-6H,7H2,1H3;6H,3-5H2,1-2H3;3H2,1-2H3;1H3,(H,3,4)
InChIKeyBIKWVAGLQIEORT-UHFFFAOYSA-N
XLogP4.97
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methoxymethylbenzene;methyl acetate
CID 54330728
2-methylhexyl nitrate
CID 14767741
hydroperoxymethane;methoxymethylbenzene;propane
CID 91284821
ethane;methoxymethylbenzene;propane
CID 144561349
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
benzyl nitrate;toluene
CID 175247849
methoxymethylbenzene;silane
CID 174277199
methoxymethylbenzene;vanadium
CID 167445376
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
2-benzyl-4-methylheptanoic acid
CID 62266775
2-(2-methylpentoxy)-1-phenylethanone
CID 103284390
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187

Frequently Asked Questions

What is the IUPAC name of acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane?
The IUPAC name of acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane (CID 90746016) is acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane.
What is the SMILES notation for acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane?
The canonical SMILES for acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane is CC(=O)O.CCC.CCCC(C)CO[N+](=O)[O-].COCc1ccccc1.
What is the InChIKey of acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane?
The InChIKey is BIKWVAGLQIEORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C6H13NO3.C3H8.C2H4O2/c1-9-7-8-5-3-2-4-6-8;1-3-4-6(2)5-10-7(8)9;1-3-2;1-2(3)4/h2-6H,7H2,1H3;6H,3-5H2,1-2H3;3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane?
acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane has a molecular weight of 373.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane is sourced from PubChem (CID 90746016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).