7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid

C27H57NO2 — CID 172838661

IUPAC7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
SMILESCC(C)CCCCCC(=O)O.CC(C)CCCCCCNCCCCCCC(C)C
InChIInChI=1S/C18H39N.C9H18O2/c1-17(2)13-9-5-7-11-15-19-16-12-8-6-10-14-18(3)4;1-8(2)6-4-3-5-7-9(10)11/h17-19H,5-16H2,1-4H3;8H,3-7H2,1-2H3,(H,10,11)
InChIKeyWMOLRLWCANIDKB-UHFFFAOYSA-N
MW427.76 g/mol
LogP8.47
Rot. Bonds20

About 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid

7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid (PubChem CID 172838661) has the molecular formula C27H57NO2 and a molecular weight of 427.76 g/mol. Its IUPAC name is 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid.

Molecular Properties

Compound Name7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
PubChem CID172838661
Molecular FormulaC27H57NO2
Molecular Weight427.76 g/mol
Exact Mass427.44
IUPAC Name7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
SMILESCC(C)CCCCCC(=O)O.CC(C)CCCCCCNCCCCCCC(C)C
InChIInChI=1S/C18H39N.C9H18O2/c1-17(2)13-9-5-7-11-15-19-16-12-8-6-10-14-18(3)4;1-8(2)6-4-3-5-7-9(10)11/h17-19H,5-16H2,1-4H3;8H,3-7H2,1-2H3,(H,10,11)
InChIKeyWMOLRLWCANIDKB-UHFFFAOYSA-N
XLogP8.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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copper;6-methylheptanoic acid;7-methyloctanoic acid
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6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine
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N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
CID 177324861

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid?
The IUPAC name of 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid (CID 172838661) is 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid.
What is the SMILES notation for 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid?
The canonical SMILES for 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid is CC(C)CCCCCC(=O)O.CC(C)CCCCCCNCCCCCCC(C)C.
What is the InChIKey of 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid?
The InChIKey is WMOLRLWCANIDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C9H18O2/c1-17(2)13-9-5-7-11-15-19-16-12-8-6-10-14-18(3)4;1-8(2)6-4-3-5-7-9(10)11/h17-19H,5-16H2,1-4H3;8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid?
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid has a molecular weight of 427.76 g/mol, XLogP of 8.47, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid is sourced from PubChem (CID 172838661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).