(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate

C15H21NO5 — CID 170788041

IUPAC(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
SMILESCC(CCCC(C)(C)O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO5/c1-11(5-4-10-15(2,3)18)21-14(17)12-6-8-13(9-7-12)16(19)20/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyVHOJLAJGUYBTEB-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.08
Rot. Bonds7

About (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate

(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate (PubChem CID 170788041) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
PubChem CID170788041
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
SMILESCC(CCCC(C)(C)O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO5/c1-11(5-4-10-15(2,3)18)21-14(17)12-6-8-13(9-7-12)16(19)20/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyVHOJLAJGUYBTEB-UHFFFAOYSA-N
XLogP3.08
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.08
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'}

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Related Compounds

butan-2-yl 4-nitrobenzoate
CID 591695
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
pentan-3-yl 4-nitrobenzoate
CID 91720901
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate?
The IUPAC name of (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate (CID 170788041) is (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate.
What is the SMILES notation for (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate?
The canonical SMILES for (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate is CC(CCCC(C)(C)O)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate?
The InChIKey is VHOJLAJGUYBTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-11(5-4-10-15(2,3)18)21-14(17)12-6-8-13(9-7-12)16(19)20/h6-9,11,18H,4-5,10H2,1-3H3.
What are the key properties of (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate?
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate has a molecular weight of 295.33 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate is sourced from PubChem (CID 170788041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).