acetic acid;ethyl 2,2-diheptylnonanoate

C27H54O4 — CID 87375889

IUPACacetic acid;ethyl 2,2-diheptylnonanoate
SMILESCC(=O)O.CCCCCCCC(CCCCCCC)(CCCCCCC)C(=O)OCC
InChIInChI=1S/C25H50O2.C2H4O2/c1-5-9-12-15-18-21-25(24(26)27-8-4,22-19-16-13-10-6-2)23-20-17-14-11-7-3;1-2(3)4/h5-23H2,1-4H3;1H3,(H,3,4)
InChIKeyMSLUXKKYLLURDO-UHFFFAOYSA-N
MW442.73 g/mol
LogP8.71
Rot. Bonds20

About acetic acid;ethyl 2,2-diheptylnonanoate

acetic acid;ethyl 2,2-diheptylnonanoate (PubChem CID 87375889) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is acetic acid;ethyl 2,2-diheptylnonanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 2,2-diheptylnonanoate
PubChem CID87375889
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Nameacetic acid;ethyl 2,2-diheptylnonanoate
SMILESCC(=O)O.CCCCCCCC(CCCCCCC)(CCCCCCC)C(=O)OCC
InChIInChI=1S/C25H50O2.C2H4O2/c1-5-9-12-15-18-21-25(24(26)27-8-4,22-19-16-13-10-6-2)23-20-17-14-11-7-3;1-2(3)4/h5-23H2,1-4H3;1H3,(H,3,4)
InChIKeyMSLUXKKYLLURDO-UHFFFAOYSA-N
XLogP8.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.71
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

ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
acetic acid;ethyl 2,2,8-trihexyltetradecanoate
CID 173029596
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
CID 173015292
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
2-icosyl-2-pentyldocosanamide
CID 175538156
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2,2-diheptylnonanoate?
The IUPAC name of acetic acid;ethyl 2,2-diheptylnonanoate (CID 87375889) is acetic acid;ethyl 2,2-diheptylnonanoate.
What is the SMILES notation for acetic acid;ethyl 2,2-diheptylnonanoate?
The canonical SMILES for acetic acid;ethyl 2,2-diheptylnonanoate is CC(=O)O.CCCCCCCC(CCCCCCC)(CCCCCCC)C(=O)OCC.
What is the InChIKey of acetic acid;ethyl 2,2-diheptylnonanoate?
The InChIKey is MSLUXKKYLLURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2.C2H4O2/c1-5-9-12-15-18-21-25(24(26)27-8-4,22-19-16-13-10-6-2)23-20-17-14-11-7-3;1-2(3)4/h5-23H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2,2-diheptylnonanoate?
acetic acid;ethyl 2,2-diheptylnonanoate has a molecular weight of 442.73 g/mol, XLogP of 8.71, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2,2-diheptylnonanoate is sourced from PubChem (CID 87375889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).