4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene

C18H29NO5 — CID 19375116

IUPAC4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(CC(OC)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H29NO5/c1-4-5-6-7-8-9-12-24-17-11-10-15(13-16(17)19(20)21)14-18(22-2)23-3/h10-11,13,18H,4-9,12,14H2,1-3H3
InChIKeyRSLHWIQDCAHVDK-UHFFFAOYSA-N
MW339.43 g/mol
LogP4.50
Rot. Bonds13

About 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene

4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene (PubChem CID 19375116) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
PubChem CID19375116
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(CC(OC)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H29NO5/c1-4-5-6-7-8-9-12-24-17-11-10-15(13-16(17)19(20)21)14-18(22-2)23-3/h10-11,13,18H,4-9,12,14H2,1-3H3
InChIKeyRSLHWIQDCAHVDK-UHFFFAOYSA-N
XLogP4.50
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 14143299
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CID 11708750
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene?
The IUPAC name of 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene (CID 19375116) is 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene?
The canonical SMILES for 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene is CCCCCCCCOc1ccc(CC(OC)OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene?
The InChIKey is RSLHWIQDCAHVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-4-5-6-7-8-9-12-24-17-11-10-15(13-16(17)19(20)21)14-18(22-2)23-3/h10-11,13,18H,4-9,12,14H2,1-3H3.
What are the key properties of 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene?
4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene has a molecular weight of 339.43 g/mol, XLogP of 4.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene is sourced from PubChem (CID 19375116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).