4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal

C17H29NO4 — CID 10892314

IUPAC4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal
SMILESCC1CCCCCCCCC(CCCC=O)([N+](=O)[O-])C(=O)C1
InChIInChI=1S/C17H29NO4/c1-15-10-6-4-2-3-5-7-11-17(18(21)22,16(20)14-15)12-8-9-13-19/h13,15H,2-12,14H2,1H3
InChIKeyNJQVPXKHJGJASZ-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.10
Rot. Bonds5

About 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal

4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal (PubChem CID 10892314) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal.

Molecular Properties

Compound Name4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal
PubChem CID10892314
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal
SMILESCC1CCCCCCCCC(CCCC=O)([N+](=O)[O-])C(=O)C1
InChIInChI=1S/C17H29NO4/c1-15-10-6-4-2-3-5-7-11-17(18(21)22,16(20)14-15)12-8-9-13-19/h13,15H,2-12,14H2,1H3
InChIKeyNJQVPXKHJGJASZ-UHFFFAOYSA-N
XLogP4.10
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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1-(4-oxobutyl)cyclopentane-1-carbaldehyde
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5-methyl-2-nitro-2-phenylcyclohexan-1-one
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5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal
CID 57097105
9-[3-methyl-1-(9-oxononyl)cyclopentyl]nonanal
CID 161307908
methylcyclohexane;4-oxobutanoic acid
CID 142134690
1,1,5-trimethylcycloundecane
CID 161434950
ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
CID 11806838
3-methylcyclooctan-1-one
CID 12892221
3-(1,4-dimethylcyclohexyl)propanal
CID 167495572
3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal
CID 138982414

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal?
The IUPAC name of 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal (CID 10892314) is 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal.
What is the SMILES notation for 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal?
The canonical SMILES for 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal is CC1CCCCCCCCC(CCCC=O)([N+](=O)[O-])C(=O)C1.
What is the InChIKey of 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal?
The InChIKey is NJQVPXKHJGJASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-15-10-6-4-2-3-5-7-11-17(18(21)22,16(20)14-15)12-8-9-13-19/h13,15H,2-12,14H2,1H3.
What are the key properties of 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal?
4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal has a molecular weight of 311.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal is sourced from PubChem (CID 10892314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).