heptadecyl 2-ethyl-2-methyldodecanoate

C32H64O2 — CID 175595439

IUPACheptadecyl 2-ethyl-2-methyldodecanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CCCCCCCCCC
InChIInChI=1S/C32H64O2/c1-5-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-34-31(33)32(4,7-3)29-27-25-23-15-13-11-9-6-2/h5-30H2,1-4H3
InChIKeyBBVTTXCIKYDVHH-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.35
Rot. Bonds27

About heptadecyl 2-ethyl-2-methyldodecanoate

heptadecyl 2-ethyl-2-methyldodecanoate (PubChem CID 175595439) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is heptadecyl 2-ethyl-2-methyldodecanoate.

Molecular Properties

Compound Nameheptadecyl 2-ethyl-2-methyldodecanoate
PubChem CID175595439
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Nameheptadecyl 2-ethyl-2-methyldodecanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CCCCCCCCCC
InChIInChI=1S/C32H64O2/c1-5-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-34-31(33)32(4,7-3)29-27-25-23-15-13-11-9-6-2/h5-30H2,1-4H3
InChIKeyBBVTTXCIKYDVHH-UHFFFAOYSA-N
XLogP11.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.35
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

undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate
CID 174518027
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
CID 88551530
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-ethyl-2-methyldodecanoate?
The IUPAC name of heptadecyl 2-ethyl-2-methyldodecanoate (CID 175595439) is heptadecyl 2-ethyl-2-methyldodecanoate.
What is the SMILES notation for heptadecyl 2-ethyl-2-methyldodecanoate?
The canonical SMILES for heptadecyl 2-ethyl-2-methyldodecanoate is CCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CCCCCCCCCC.
What is the InChIKey of heptadecyl 2-ethyl-2-methyldodecanoate?
The InChIKey is BBVTTXCIKYDVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-5-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-34-31(33)32(4,7-3)29-27-25-23-15-13-11-9-6-2/h5-30H2,1-4H3.
What are the key properties of heptadecyl 2-ethyl-2-methyldodecanoate?
heptadecyl 2-ethyl-2-methyldodecanoate has a molecular weight of 480.86 g/mol, XLogP of 11.35, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-ethyl-2-methyldodecanoate is sourced from PubChem (CID 175595439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).