2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid

C68H138O5 — CID 175984062

IUPAC2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
SMILESCCCCCCCCCCCC(O)CCCCCCCC.CCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H68O2.C20H42O.C14H28O2/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;1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-32H2,1-3H3,(H,35,36);20-21H,3-19H2,1-2H3;2-13H2,1H3,(H,15,16)
InChIKeyVHWACZJPSANEBW-UHFFFAOYSA-N
MW1035.85 g/mol
LogP24.22
Rot. Bonds59

About 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid

2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid (PubChem CID 175984062) has the molecular formula C68H138O5 and a molecular weight of 1035.85 g/mol. Its IUPAC name is 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid.

Molecular Properties

Compound Name2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
PubChem CID175984062
Molecular FormulaC68H138O5
Molecular Weight1035.85 g/mol
Exact Mass1035.05
IUPAC Name2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
SMILESCCCCCCCCCCCC(O)CCCCCCCC.CCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H68O2.C20H42O.C14H28O2/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;1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-32H2,1-3H3,(H,35,36);20-21H,3-19H2,1-2H3;2-13H2,1H3,(H,15,16)
InChIKeyVHWACZJPSANEBW-UHFFFAOYSA-N
XLogP24.22
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds59
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.85
LogP ≤ 524.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
CID 175431331
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
18,21-dihydroxytriacontanoic acid
CID 169277047
calcium;hydride;9-hydroxyoctadecanoic acid
CID 174336472
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid?
The IUPAC name of 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid (CID 175984062) is 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid.
What is the SMILES notation for 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid?
The canonical SMILES for 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid is CCCCCCCCCCCC(O)CCCCCCCC.CCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid?
The InChIKey is VHWACZJPSANEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2.C20H42O.C14H28O2/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;1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-32H2,1-3H3,(H,35,36);20-21H,3-19H2,1-2H3;2-13H2,1H3,(H,15,16).
What are the key properties of 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid?
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid has a molecular weight of 1035.85 g/mol, XLogP of 24.22, 59 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid is sourced from PubChem (CID 175984062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).