16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine

C24H51NO2 — CID 175713444

IUPAC16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)NC(C)C
InChIInChI=1S/C18H36O2.C6H15N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-5(2)7-6(3)4/h17H,3-16H2,1-2H3,(H,19,20);5-7H,1-4H3
InChIKeyKHPOGWWFALEBNU-UHFFFAOYSA-N
MW385.68 g/mol
LogP7.58
Rot. Bonds17

About 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine

16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine (PubChem CID 175713444) has the molecular formula C24H51NO2 and a molecular weight of 385.68 g/mol. Its IUPAC name is 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine
PubChem CID175713444
Molecular FormulaC24H51NO2
Molecular Weight385.68 g/mol
Exact Mass385.39
IUPAC Name16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)NC(C)C
InChIInChI=1S/C18H36O2.C6H15N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-5(2)7-6(3)4/h17H,3-16H2,1-2H3,(H,19,20);5-7H,1-4H3
InChIKeyKHPOGWWFALEBNU-UHFFFAOYSA-N
XLogP7.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 57.58
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

16-methylheptadecanoic acid
CID 87200881
azane;16-methylheptadecanoic acid
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CID 56844011
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6-methylheptanoic acid;vanadium
CID 174623955
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CID 176895771
12,17-dimethyloctadecanoic acid
CID 123475021
methoxymethane;16-methylheptadecanoic acid
CID 175921970
sodium;hydride;6-methylheptanoic acid
CID 174475906
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine (CID 175713444) is 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine is CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)NC(C)C.
What is the InChIKey of 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is KHPOGWWFALEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C6H15N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-5(2)7-6(3)4/h17H,3-16H2,1-2H3,(H,19,20);5-7H,1-4H3.
What are the key properties of 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine?
16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 385.68 g/mol, XLogP of 7.58, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 175713444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).