methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate

C17H27NO5 — CID 11738875

IUPACmethyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate
SMILESCOC(=O)CCC(CC1([N+](=O)[O-])CCC=C(C=O)C1)C(C)(C)C
InChIInChI=1S/C17H27NO5/c1-16(2,3)14(7-8-15(20)23-4)11-17(18(21)22)9-5-6-13(10-17)12-19/h6,12,14H,5,7-11H2,1-4H3
InChIKeyNQWVYCBBIIDKOP-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate

methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate (PubChem CID 11738875) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate
PubChem CID11738875
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Namemethyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate
SMILESCOC(=O)CCC(CC1([N+](=O)[O-])CCC=C(C=O)C1)C(C)(C)C
InChIInChI=1S/C17H27NO5/c1-16(2,3)14(7-8-15(20)23-4)11-17(18(21)22)9-5-6-13(10-17)12-19/h6,12,14H,5,7-11H2,1-4H3
InChIKeyNQWVYCBBIIDKOP-UHFFFAOYSA-N
XLogP3.32
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
Methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate
CID 10598182
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
CID 11380186
methyl 3-[(1R,6S)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
CID 15537071
methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
CID 15537072
Methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate
CID 101104223
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate
CID 101104225
Methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
CID 101104226
Methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
CID 101104227
Methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate
CID 101104228
Methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate
CID 101104229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate?
The IUPAC name of methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate (CID 11738875) is methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate.
What is the SMILES notation for methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate?
The canonical SMILES for methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate is COC(=O)CCC(CC1([N+](=O)[O-])CCC=C(C=O)C1)C(C)(C)C.
What is the InChIKey of methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate?
The InChIKey is NQWVYCBBIIDKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-16(2,3)14(7-8-15(20)23-4)11-17(18(21)22)9-5-6-13(10-17)12-19/h6,12,14H,5,7-11H2,1-4H3.
What are the key properties of methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate?
methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate has a molecular weight of 325.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate is sourced from PubChem (CID 11738875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).