(Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid

C18H32O4 — CID 18454973

IUPAC(Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(CC)CCCC)C(=O)O
InChIInChI=1S/C18H32O4/c1-4-7-9-10-12-15(17(19)20)16(18(21)22)13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3,(H,19,20)(H,21,22)/b16-15-
InChIKeyUJUQKGRYNMGKIL-NXVVXOECSA-N
MW312.45 g/mol
LogP5.03
Rot. Bonds13

About (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid

(Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid (PubChem CID 18454973) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid
PubChem CID18454973
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(CC)CCCC)C(=O)O
InChIInChI=1S/C18H32O4/c1-4-7-9-10-12-15(17(19)20)16(18(21)22)13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3,(H,19,20)(H,21,22)/b16-15-
InChIKeyUJUQKGRYNMGKIL-NXVVXOECSA-N
XLogP5.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid?
The IUPAC name of (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid (CID 18454973) is (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid is CCCCCC/C(C(=O)O)=C(\CC(CC)CCCC)C(=O)O.
What is the InChIKey of (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid?
The InChIKey is UJUQKGRYNMGKIL-NXVVXOECSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-7-9-10-12-15(17(19)20)16(18(21)22)13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3,(H,19,20)(H,21,22)/b16-15-.
What are the key properties of (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid?
(Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid has a molecular weight of 312.45 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid is sourced from PubChem (CID 18454973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).