1-methyl-2-nonylcycloheptane;2-methylpentanal

C23H46O — CID 174407340

IUPAC1-methyl-2-nonylcycloheptane;2-methylpentanal
SMILESCCCC(C)C=O.CCCCCCCCCC1CCCCCC1C
InChIInChI=1S/C17H34.C6H12O/c1-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(17)2;1-3-4-6(2)5-7/h16-17H,3-15H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyHHRLAZCTYKYDBY-UHFFFAOYSA-N
MW338.62 g/mol
LogP7.97
Rot. Bonds11

About 1-methyl-2-nonylcycloheptane;2-methylpentanal

1-methyl-2-nonylcycloheptane;2-methylpentanal (PubChem CID 174407340) has the molecular formula C23H46O and a molecular weight of 338.62 g/mol. Its IUPAC name is 1-methyl-2-nonylcycloheptane;2-methylpentanal.

Molecular Properties

Compound Name1-methyl-2-nonylcycloheptane;2-methylpentanal
PubChem CID174407340
Molecular FormulaC23H46O
Molecular Weight338.62 g/mol
Exact Mass338.35
IUPAC Name1-methyl-2-nonylcycloheptane;2-methylpentanal
SMILESCCCC(C)C=O.CCCCCCCCCC1CCCCCC1C
InChIInChI=1S/C17H34.C6H12O/c1-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(17)2;1-3-4-6(2)5-7/h16-17H,3-15H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyHHRLAZCTYKYDBY-UHFFFAOYSA-N
XLogP7.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-2-methylcyclohexane
CID 123746851
(1S)-1-butyl-2-methylcyclohexane
CID 145054487
1-methyl-2-(2-methylpropyl)cyclohexane;nonane
CID 142044958
(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal
CID 89224154
1-methyl-2-(5-methylheptyl)cycloheptane
CID 123996551
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
1-butyl-2-methylcyclopentane;ethane
CID 143661628
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
1-octyl-2-pentylcyclopentane
CID 170668279
1-heptyl-2-pentylcyclopentane
CID 102061725
1,2-diheptylcyclopentane
CID 102061720
N-[(2-methylcyclohexyl)methyl]nonan-2-amine
CID 63455367

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nonylcycloheptane;2-methylpentanal?
The IUPAC name of 1-methyl-2-nonylcycloheptane;2-methylpentanal (CID 174407340) is 1-methyl-2-nonylcycloheptane;2-methylpentanal.
What is the SMILES notation for 1-methyl-2-nonylcycloheptane;2-methylpentanal?
The canonical SMILES for 1-methyl-2-nonylcycloheptane;2-methylpentanal is CCCC(C)C=O.CCCCCCCCCC1CCCCCC1C.
What is the InChIKey of 1-methyl-2-nonylcycloheptane;2-methylpentanal?
The InChIKey is HHRLAZCTYKYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34.C6H12O/c1-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(17)2;1-3-4-6(2)5-7/h16-17H,3-15H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1-methyl-2-nonylcycloheptane;2-methylpentanal?
1-methyl-2-nonylcycloheptane;2-methylpentanal has a molecular weight of 338.62 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nonylcycloheptane;2-methylpentanal is sourced from PubChem (CID 174407340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).