methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate

C16H29NO4 — CID 18340783

IUPACmethyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate
SMILESCCCCCC(=O)NC1(CC(=O)OC)CCC(OC)CC1
InChIInChI=1S/C16H29NO4/c1-4-5-6-7-14(18)17-16(12-15(19)21-3)10-8-13(20-2)9-11-16/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyQQECBZMAPDYPJX-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.57
Rot. Bonds8

About methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate

methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate (PubChem CID 18340783) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate
PubChem CID18340783
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namemethyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate
SMILESCCCCCC(=O)NC1(CC(=O)OC)CCC(OC)CC1
InChIInChI=1S/C16H29NO4/c1-4-5-6-7-14(18)17-16(12-15(19)21-3)10-8-13(20-2)9-11-16/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyQQECBZMAPDYPJX-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate (CID 18340783) is methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate is CCCCCC(=O)NC1(CC(=O)OC)CCC(OC)CC1.
What is the InChIKey of methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate?
The InChIKey is QQECBZMAPDYPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-5-6-7-14(18)17-16(12-15(19)21-3)10-8-13(20-2)9-11-16/h13H,4-12H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate?
methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate has a molecular weight of 299.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate is sourced from PubChem (CID 18340783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).