(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol

C15H21NO5 — CID 107007463

IUPAC(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol
SMILESC=CCCCCCOc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C15H21NO5/c1-3-4-5-6-7-8-21-15-10-13(16(18)19)12(11-17)9-14(15)20-2/h3,9-10,17H,1,4-8,11H2,2H3
InChIKeyFDTMKGJFGHXBOD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.22
Rot. Bonds10

About (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol

(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol (PubChem CID 107007463) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol.

Molecular Properties

Compound Name(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol
PubChem CID107007463
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol
SMILESC=CCCCCCOc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C15H21NO5/c1-3-4-5-6-7-8-21-15-10-13(16(18)19)12(11-17)9-14(15)20-2/h3,9-10,17H,1,4-8,11H2,2H3
InChIKeyFDTMKGJFGHXBOD-UHFFFAOYSA-N
XLogP3.22
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
(5-methoxy-2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372482
[4-(2-imidazol-1-ylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43311703
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
[5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-nitrophenyl]methanol
CID 43311708
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449

Frequently Asked Questions

What is the IUPAC name of (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol?
The IUPAC name of (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol (CID 107007463) is (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol.
What is the SMILES notation for (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol?
The canonical SMILES for (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol is C=CCCCCCOc1cc([N+](=O)[O-])c(CO)cc1OC.
What is the InChIKey of (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol?
The InChIKey is FDTMKGJFGHXBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-4-5-6-7-8-21-15-10-13(16(18)19)12(11-17)9-14(15)20-2/h3,9-10,17H,1,4-8,11H2,2H3.
What are the key properties of (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol?
(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol has a molecular weight of 295.34 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol is sourced from PubChem (CID 107007463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).