2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate

C60H120O4 — CID 158688302

IUPAC2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C34H68O2.C26H52O2/c1-4-7-10-13-16-18-20-22-25-28-31-34(33(35)36,30-27-24-15-12-9-6-3)32-29-26-23-21-19-17-14-11-8-5-2;1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2/h4-32H2,1-3H3,(H,35,36);3-25H2,1-2H3
InChIKeyIGAFTYPAYGDOMJ-UHFFFAOYSA-N
MW905.62 g/mol
LogP21.58
Rot. Bonds53

About 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate

2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate (PubChem CID 158688302) has the molecular formula C60H120O4 and a molecular weight of 905.62 g/mol. Its IUPAC name is 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate.

Molecular Properties

Compound Name2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate
PubChem CID158688302
Molecular FormulaC60H120O4
Molecular Weight905.62 g/mol
Exact Mass904.92
IUPAC Name2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C34H68O2.C26H52O2/c1-4-7-10-13-16-18-20-22-25-28-31-34(33(35)36,30-27-24-15-12-9-6-3)32-29-26-23-21-19-17-14-11-8-5-2;1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2/h4-32H2,1-3H3,(H,35,36);3-25H2,1-2H3
InChIKeyIGAFTYPAYGDOMJ-UHFFFAOYSA-N
XLogP21.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.62
LogP ≤ 521.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
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

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate?
The IUPAC name of 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate (CID 158688302) is 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate.
What is the SMILES notation for 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate?
The canonical SMILES for 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate is CCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate?
The InChIKey is IGAFTYPAYGDOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2.C26H52O2/c1-4-7-10-13-16-18-20-22-25-28-31-34(33(35)36,30-27-24-15-12-9-6-3)32-29-26-23-21-19-17-14-11-8-5-2;1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2/h4-32H2,1-3H3,(H,35,36);3-25H2,1-2H3.
What are the key properties of 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate?
2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate has a molecular weight of 905.62 g/mol, XLogP of 21.58, 53 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate is sourced from PubChem (CID 158688302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).