(2-methylpropylamino) 6-methylheptanoate

C12H25NO2 — CID 58313453

IUPAC(2-methylpropylamino) 6-methylheptanoate
SMILESCC(C)CCCCC(=O)ONCC(C)C
InChIInChI=1S/C12H25NO2/c1-10(2)7-5-6-8-12(14)15-13-9-11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyYEPVAWCJVVOSEZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.91
Rot. Bonds8

About (2-methylpropylamino) 6-methylheptanoate

(2-methylpropylamino) 6-methylheptanoate (PubChem CID 58313453) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is (2-methylpropylamino) 6-methylheptanoate.

Molecular Properties

Compound Name(2-methylpropylamino) 6-methylheptanoate
PubChem CID58313453
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name(2-methylpropylamino) 6-methylheptanoate
SMILESCC(C)CCCCC(=O)ONCC(C)C
InChIInChI=1S/C12H25NO2/c1-10(2)7-5-6-8-12(14)15-13-9-11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyYEPVAWCJVVOSEZ-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 21-methyldocosanoate
CID 14178788
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
propan-2-yl 6-methylheptanoate
CID 23338189
amino 6-methylheptanoate
CID 54422100
trideuteriomethyl 8-methylnonanoate
CID 169442552
2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141056021
2-[2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141228778
(hexadecanoylamino) 6-methylheptanoate
CID 88510507
14-methylpentadecyl 9-methyldecanoate
CID 139914480
tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
CID 140560305
9-methyldecyl 13-methyltetradecanoate
CID 139914399
bismuthane;ethyl 6-methylheptanoate
CID 175540267

Frequently Asked Questions

What is the IUPAC name of (2-methylpropylamino) 6-methylheptanoate?
The IUPAC name of (2-methylpropylamino) 6-methylheptanoate (CID 58313453) is (2-methylpropylamino) 6-methylheptanoate.
What is the SMILES notation for (2-methylpropylamino) 6-methylheptanoate?
The canonical SMILES for (2-methylpropylamino) 6-methylheptanoate is CC(C)CCCCC(=O)ONCC(C)C.
What is the InChIKey of (2-methylpropylamino) 6-methylheptanoate?
The InChIKey is YEPVAWCJVVOSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-10(2)7-5-6-8-12(14)15-13-9-11(3)4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of (2-methylpropylamino) 6-methylheptanoate?
(2-methylpropylamino) 6-methylheptanoate has a molecular weight of 215.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropylamino) 6-methylheptanoate is sourced from PubChem (CID 58313453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).