cyclohexane;2-methylhexane;2-methylpropanal

C17H36O — CID 160719053

IUPACcyclohexane;2-methylhexane;2-methylpropanal
SMILESC1CCCCC1.CC(C)C=O.CCCCC(C)C
InChIInChI=1S/C7H16.C6H12.C4H8O/c1-4-5-6-7(2)3;1-2-4-6-5-3-1;1-4(2)3-5/h7H,4-6H2,1-3H3;1-6H2;3-4H,1-2H3
InChIKeyRSVYTFVSXSLDEC-UHFFFAOYSA-N
MW256.47 g/mol
LogP6.01
Rot. Bonds4

About cyclohexane;2-methylhexane;2-methylpropanal

cyclohexane;2-methylhexane;2-methylpropanal (PubChem CID 160719053) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is cyclohexane;2-methylhexane;2-methylpropanal.

Molecular Properties

Compound Namecyclohexane;2-methylhexane;2-methylpropanal
PubChem CID160719053
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Namecyclohexane;2-methylhexane;2-methylpropanal
SMILESC1CCCCC1.CC(C)C=O.CCCCC(C)C
InChIInChI=1S/C7H16.C6H12.C4H8O/c1-4-5-6-7(2)3;1-2-4-6-5-3-1;1-4(2)3-5/h7H,4-6H2,1-3H3;1-6H2;3-4H,1-2H3
InChIKeyRSVYTFVSXSLDEC-UHFFFAOYSA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylhexane;propane
CID 143695748
2-methylhexane;dihydrate
CID 155319003
2-methylhexane;hydrochloride
CID 172797630
CID 91544051
CID 91544051
ethane;2-methylhexane;propane
CID 144516512
ethane;hexane;2-methylhexane
CID 142051007
ethane;methylcyclohexane;2-methylhexane
CID 142043372
methane;2-methylbutane;2-methylhexane
CID 167665387
magnesium;hydride;2-methylhexanal
CID 175489752
3-methylbut-1-ene;2-methylheptane
CID 157223055
cobalt;2-methylheptane
CID 175521472
2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of cyclohexane;2-methylhexane;2-methylpropanal?
The IUPAC name of cyclohexane;2-methylhexane;2-methylpropanal (CID 160719053) is cyclohexane;2-methylhexane;2-methylpropanal.
What is the SMILES notation for cyclohexane;2-methylhexane;2-methylpropanal?
The canonical SMILES for cyclohexane;2-methylhexane;2-methylpropanal is C1CCCCC1.CC(C)C=O.CCCCC(C)C.
What is the InChIKey of cyclohexane;2-methylhexane;2-methylpropanal?
The InChIKey is RSVYTFVSXSLDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H12.C4H8O/c1-4-5-6-7(2)3;1-2-4-6-5-3-1;1-4(2)3-5/h7H,4-6H2,1-3H3;1-6H2;3-4H,1-2H3.
What are the key properties of cyclohexane;2-methylhexane;2-methylpropanal?
cyclohexane;2-methylhexane;2-methylpropanal has a molecular weight of 256.47 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;2-methylhexane;2-methylpropanal is sourced from PubChem (CID 160719053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).