3-ethyl-2-hexyloctadec-2-enoic acid

C26H50O2 — CID 87170492

IUPAC3-ethyl-2-hexyloctadec-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(CC)=C(CCCCCC)C(=O)O
InChIInChI=1S/C26H50O2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24(6-3)25(26(27)28)23-21-10-8-5-2/h4-23H2,1-3H3,(H,27,28)
InChIKeyZMMIOMZJPOKOFU-UHFFFAOYSA-N
MW394.68 g/mol
LogP9.23
Rot. Bonds21

About 3-ethyl-2-hexyloctadec-2-enoic acid

3-ethyl-2-hexyloctadec-2-enoic acid (PubChem CID 87170492) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 3-ethyl-2-hexyloctadec-2-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-hexyloctadec-2-enoic acid
PubChem CID87170492
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name3-ethyl-2-hexyloctadec-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(CC)=C(CCCCCC)C(=O)O
InChIInChI=1S/C26H50O2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24(6-3)25(26(27)28)23-21-10-8-5-2/h4-23H2,1-3H3,(H,27,28)
InChIKeyZMMIOMZJPOKOFU-UHFFFAOYSA-N
XLogP9.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
2,3-diethylnon-2-enoic acid
CID 150517342
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
3-(2-aminoethyl)-2-hexyloct-2-enoic acid
CID 154478016
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid
CID 175932047
(E)-3-ethyl-2-methylnon-2-enoate
CID 18356641

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-hexyloctadec-2-enoic acid?
The IUPAC name of 3-ethyl-2-hexyloctadec-2-enoic acid (CID 87170492) is 3-ethyl-2-hexyloctadec-2-enoic acid.
What is the SMILES notation for 3-ethyl-2-hexyloctadec-2-enoic acid?
The canonical SMILES for 3-ethyl-2-hexyloctadec-2-enoic acid is CCCCCCCCCCCCCCCC(CC)=C(CCCCCC)C(=O)O.
What is the InChIKey of 3-ethyl-2-hexyloctadec-2-enoic acid?
The InChIKey is ZMMIOMZJPOKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24(6-3)25(26(27)28)23-21-10-8-5-2/h4-23H2,1-3H3,(H,27,28).
What are the key properties of 3-ethyl-2-hexyloctadec-2-enoic acid?
3-ethyl-2-hexyloctadec-2-enoic acid has a molecular weight of 394.68 g/mol, XLogP of 9.23, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hexyloctadec-2-enoic acid is sourced from PubChem (CID 87170492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).