methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate

C16H29NO2 — CID 103276300

IUPACmethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H29NO2/c1-11(2)6-15(16(18)19-5)17-10-14-8-12(3)7-13(4)9-14/h7,11-12,14-15,17H,6,8-10H2,1-5H3
InChIKeyGELKDLAVDURHLC-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate

methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate (PubChem CID 103276300) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate
PubChem CID103276300
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Namemethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H29NO2/c1-11(2)6-15(16(18)19-5)17-10-14-8-12(3)7-13(4)9-14/h7,11-12,14-15,17H,6,8-10H2,1-5H3
InChIKeyGELKDLAVDURHLC-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate (CID 103276300) is methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCC1CC(C)=CC(C)C1.
What is the InChIKey of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate?
The InChIKey is GELKDLAVDURHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-11(2)6-15(16(18)19-5)17-10-14-8-12(3)7-13(4)9-14/h7,11-12,14-15,17H,6,8-10H2,1-5H3.
What are the key properties of methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate?
methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate has a molecular weight of 267.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 103276300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).