8-methyldecan-2-yl propanoate

C14H28O2 — CID 11806434

IUPAC8-methyldecan-2-yl propanoate
SMILESCCC(=O)OC(C)CCCCCC(C)CC
InChIInChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3
InChIKeyDHRLLFVOVDPRNS-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.32
Rot. Bonds9

About 8-methyldecan-2-yl propanoate

8-methyldecan-2-yl propanoate (PubChem CID 11806434) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 8-methyldecan-2-yl propanoate.

Molecular Properties

Compound Name8-methyldecan-2-yl propanoate
PubChem CID11806434
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name8-methyldecan-2-yl propanoate
SMILESCCC(=O)OC(C)CCCCCC(C)CC
InChIInChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3
InChIKeyDHRLLFVOVDPRNS-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methyldecan-2-yl propanoate 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 8-methyldecan-2-yl propanoate?
The IUPAC name of 8-methyldecan-2-yl propanoate (CID 11806434) is 8-methyldecan-2-yl propanoate.
What is the SMILES notation for 8-methyldecan-2-yl propanoate?
The canonical SMILES for 8-methyldecan-2-yl propanoate is CCC(=O)OC(C)CCCCCC(C)CC.
What is the InChIKey of 8-methyldecan-2-yl propanoate?
The InChIKey is DHRLLFVOVDPRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 8-methyldecan-2-yl propanoate?
8-methyldecan-2-yl propanoate has a molecular weight of 228.38 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyldecan-2-yl propanoate is sourced from PubChem (CID 11806434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).