hexyl octanoate

C14H28O2 — CID 14228

IUPAChexyl octanoate
SMILESCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKeyPBGWNXWNCSSXCO-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.47
Rot. Bonds11

About hexyl octanoate

hexyl octanoate (PubChem CID 14228) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is hexyl octanoate.

Molecular Properties

Compound Namehexyl octanoate
PubChem CID14228
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namehexyl octanoate
SMILESCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKeyPBGWNXWNCSSXCO-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexyl octanoate with MolForge

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

Launch Full Analysis

Related Compounds

Isopropyl Myristate
CID 8042
Octyl Acetate
CID 8164
Ethyl hexanoate
CID 31265
Gamma-Decalactone
CID 12813
Methyl Palmitate
CID 8181
Gamma-Nonalactone
CID 7710
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Gamma-undecalactone
CID 7714
Methyl Octanoate
CID 8091

Frequently Asked Questions

What is the IUPAC name of hexyl octanoate?
The IUPAC name of hexyl octanoate (CID 14228) is hexyl octanoate.
What is the SMILES notation for hexyl octanoate?
The canonical SMILES for hexyl octanoate is CCCCCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl octanoate?
The InChIKey is PBGWNXWNCSSXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3.
What are the key properties of hexyl octanoate?
hexyl octanoate has a molecular weight of 228.38 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl octanoate is sourced from PubChem (CID 14228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).