acetic acid;ethyl 2,2,8-trihexyltetradecanoate

C42H84O10 — CID 173029596

IUPACacetic acid;ethyl 2,2,8-trihexyltetradecanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCC(CCCCCC)CCCCCC(CCCCCC)(CCCCCC)C(=O)OCC
InChIInChI=1S/C34H68O2.4C2H4O2/c1-6-11-15-20-26-32(27-21-16-12-7-2)28-22-19-25-31-34(33(35)36-10-5,29-23-17-13-8-3)30-24-18-14-9-4;4*1-2(3)4/h32H,6-31H2,1-5H3;4*1H3,(H,3,4)
InChIKeyDMDOKAQFYSHGFM-UHFFFAOYSA-N
MW749.12 g/mol
LogP12.35
Rot. Bonds28

About acetic acid;ethyl 2,2,8-trihexyltetradecanoate

acetic acid;ethyl 2,2,8-trihexyltetradecanoate (PubChem CID 173029596) has the molecular formula C42H84O10 and a molecular weight of 749.12 g/mol. Its IUPAC name is acetic acid;ethyl 2,2,8-trihexyltetradecanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 2,2,8-trihexyltetradecanoate
PubChem CID173029596
Molecular FormulaC42H84O10
Molecular Weight749.12 g/mol
Exact Mass748.61
IUPAC Nameacetic acid;ethyl 2,2,8-trihexyltetradecanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCC(CCCCCC)CCCCCC(CCCCCC)(CCCCCC)C(=O)OCC
InChIInChI=1S/C34H68O2.4C2H4O2/c1-6-11-15-20-26-32(27-21-16-12-7-2)28-22-19-25-31-34(33(35)36-10-5,29-23-17-13-8-3)30-24-18-14-9-4;4*1-2(3)4/h32H,6-31H2,1-5H3;4*1H3,(H,3,4)
InChIKeyDMDOKAQFYSHGFM-UHFFFAOYSA-N
XLogP12.35
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.12
LogP ≤ 512.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
CID 173015292
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
acetic acid;ethyl 2-methyldecanoate
CID 175237590
ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
CID 22001298

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2,2,8-trihexyltetradecanoate?
The IUPAC name of acetic acid;ethyl 2,2,8-trihexyltetradecanoate (CID 173029596) is acetic acid;ethyl 2,2,8-trihexyltetradecanoate.
What is the SMILES notation for acetic acid;ethyl 2,2,8-trihexyltetradecanoate?
The canonical SMILES for acetic acid;ethyl 2,2,8-trihexyltetradecanoate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCC(CCCCCC)CCCCCC(CCCCCC)(CCCCCC)C(=O)OCC.
What is the InChIKey of acetic acid;ethyl 2,2,8-trihexyltetradecanoate?
The InChIKey is DMDOKAQFYSHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2.4C2H4O2/c1-6-11-15-20-26-32(27-21-16-12-7-2)28-22-19-25-31-34(33(35)36-10-5,29-23-17-13-8-3)30-24-18-14-9-4;4*1-2(3)4/h32H,6-31H2,1-5H3;4*1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2,2,8-trihexyltetradecanoate?
acetic acid;ethyl 2,2,8-trihexyltetradecanoate has a molecular weight of 749.12 g/mol, XLogP of 12.35, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2,2,8-trihexyltetradecanoate is sourced from PubChem (CID 173029596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).