ethyl 2-heptyl-2-undecyltetradecanoate

C34H68O2 — CID 175402901

IUPACethyl 2-heptyl-2-undecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCC)(CCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C34H68O2/c1-5-9-12-15-17-19-21-23-26-29-32-34(33(35)36-8-4,30-27-24-14-11-7-3)31-28-25-22-20-18-16-13-10-6-2/h5-32H2,1-4H3
InChIKeyGCCQJUJFZYSTBQ-UHFFFAOYSA-N
MW508.92 g/mol
LogP12.13
Rot. Bonds29

About ethyl 2-heptyl-2-undecyltetradecanoate

ethyl 2-heptyl-2-undecyltetradecanoate (PubChem CID 175402901) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is ethyl 2-heptyl-2-undecyltetradecanoate.

Molecular Properties

Compound Nameethyl 2-heptyl-2-undecyltetradecanoate
PubChem CID175402901
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Nameethyl 2-heptyl-2-undecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCC)(CCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C34H68O2/c1-5-9-12-15-17-19-21-23-26-29-32-34(33(35)36-8-4,30-27-24-14-11-7-3)31-28-25-22-20-18-16-13-10-6-2/h5-32H2,1-4H3
InChIKeyGCCQJUJFZYSTBQ-UHFFFAOYSA-N
XLogP12.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
octyl 2,2-dioctyldecanoate
CID 90110447
acetic acid;ethyl 2,2,8-trihexyltetradecanoate
CID 173029596
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
CID 173015292
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-heptyl-2-undecyltetradecanoate?
The IUPAC name of ethyl 2-heptyl-2-undecyltetradecanoate (CID 175402901) is ethyl 2-heptyl-2-undecyltetradecanoate.
What is the SMILES notation for ethyl 2-heptyl-2-undecyltetradecanoate?
The canonical SMILES for ethyl 2-heptyl-2-undecyltetradecanoate is CCCCCCCCCCCCC(CCCCCCC)(CCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-heptyl-2-undecyltetradecanoate?
The InChIKey is GCCQJUJFZYSTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-5-9-12-15-17-19-21-23-26-29-32-34(33(35)36-8-4,30-27-24-14-11-7-3)31-28-25-22-20-18-16-13-10-6-2/h5-32H2,1-4H3.
What are the key properties of ethyl 2-heptyl-2-undecyltetradecanoate?
ethyl 2-heptyl-2-undecyltetradecanoate has a molecular weight of 508.92 g/mol, XLogP of 12.13, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-heptyl-2-undecyltetradecanoate is sourced from PubChem (CID 175402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).