octyl 6,6-dioctoxyhexanoate

C30H60O4 — CID 118168748

IUPACoctyl 6,6-dioctoxyhexanoate
SMILESCCCCCCCCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C30H60O4/c1-4-7-10-13-16-21-26-32-29(31)24-19-20-25-30(33-27-22-17-14-11-8-5-2)34-28-23-18-15-12-9-6-3/h30H,4-28H2,1-3H3
InChIKeyZEEFSNYDOPJMKZ-UHFFFAOYSA-N
MW484.81 g/mol
LogP9.53
Rot. Bonds28

About octyl 6,6-dioctoxyhexanoate

octyl 6,6-dioctoxyhexanoate (PubChem CID 118168748) has the molecular formula C30H60O4 and a molecular weight of 484.81 g/mol. Its IUPAC name is octyl 6,6-dioctoxyhexanoate.

Molecular Properties

Compound Nameoctyl 6,6-dioctoxyhexanoate
PubChem CID118168748
Molecular FormulaC30H60O4
Molecular Weight484.81 g/mol
Exact Mass484.45
IUPAC Nameoctyl 6,6-dioctoxyhexanoate
SMILESCCCCCCCCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C30H60O4/c1-4-7-10-13-16-21-26-32-29(31)24-19-20-25-30(33-27-22-17-14-11-8-5-2)34-28-23-18-15-12-9-6-3/h30H,4-28H2,1-3H3
InChIKeyZEEFSNYDOPJMKZ-UHFFFAOYSA-N
XLogP9.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze octyl 6,6-dioctoxyhexanoate 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

butyl 7,7-dibutoxyheptanoate
CID 545414
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
CID 141248438
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
CID 141304635
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
dotriacontyl pentacosanoate
CID 168953252

Frequently Asked Questions

What is the IUPAC name of octyl 6,6-dioctoxyhexanoate?
The IUPAC name of octyl 6,6-dioctoxyhexanoate (CID 118168748) is octyl 6,6-dioctoxyhexanoate.
What is the SMILES notation for octyl 6,6-dioctoxyhexanoate?
The canonical SMILES for octyl 6,6-dioctoxyhexanoate is CCCCCCCCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of octyl 6,6-dioctoxyhexanoate?
The InChIKey is ZEEFSNYDOPJMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O4/c1-4-7-10-13-16-21-26-32-29(31)24-19-20-25-30(33-27-22-17-14-11-8-5-2)34-28-23-18-15-12-9-6-3/h30H,4-28H2,1-3H3.
What are the key properties of octyl 6,6-dioctoxyhexanoate?
octyl 6,6-dioctoxyhexanoate has a molecular weight of 484.81 g/mol, XLogP of 9.53, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6,6-dioctoxyhexanoate is sourced from PubChem (CID 118168748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).