2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid

C36H68O4 — CID 173228733

IUPAC2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid
SMILESCCCCCCCCC(C(=O)O)=C(CCCCCCCC(CC(CC)CCCC)CC(CC)CCCC)C(=O)O
InChIInChI=1S/C36H68O4/c1-6-11-14-15-18-21-26-33(35(37)38)34(36(39)40)27-22-19-16-17-20-25-32(28-30(9-4)23-12-7-2)29-31(10-5)24-13-8-3/h30-32H,6-29H2,1-5H3,(H,37,38)(H,39,40)
InChIKeyKPCZCQFFVDCWCF-UHFFFAOYSA-N
MW564.94 g/mol
LogP11.76
Rot. Bonds29

About 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid

2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid (PubChem CID 173228733) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid.

Molecular Properties

Compound Name2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid
PubChem CID173228733
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid
SMILESCCCCCCCCC(C(=O)O)=C(CCCCCCCC(CC(CC)CCCC)CC(CC)CCCC)C(=O)O
InChIInChI=1S/C36H68O4/c1-6-11-14-15-18-21-26-33(35(37)38)34(36(39)40)27-22-19-16-17-20-25-32(28-30(9-4)23-12-7-2)29-31(10-5)24-13-8-3/h30-32H,6-29H2,1-5H3,(H,37,38)(H,39,40)
InChIKeyKPCZCQFFVDCWCF-UHFFFAOYSA-N
XLogP11.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
CID 173274924
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
4-ethyl-2-hexyloctanoic acid
CID 23205425
9-ethyl-11-heptylnonadecane
CID 90975246
9-ethyl-7-pentylhexadecane
CID 91283125
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
8-ethyl-2-methylidenehenicosanoic acid
CID 23001942
5,8,10-triethylpentadecane
CID 123791231

Frequently Asked Questions

What is the IUPAC name of 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid?
The IUPAC name of 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid (CID 173228733) is 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid.
What is the SMILES notation for 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid?
The canonical SMILES for 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid is CCCCCCCCC(C(=O)O)=C(CCCCCCCC(CC(CC)CCCC)CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid?
The InChIKey is KPCZCQFFVDCWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O4/c1-6-11-14-15-18-21-26-33(35(37)38)34(36(39)40)27-22-19-16-17-20-25-32(28-30(9-4)23-12-7-2)29-31(10-5)24-13-8-3/h30-32H,6-29H2,1-5H3,(H,37,38)(H,39,40).
What are the key properties of 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid?
2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid has a molecular weight of 564.94 g/mol, XLogP of 11.76, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid is sourced from PubChem (CID 173228733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).