2,7-diethyl-4-methyloct-4-enedioic acid

C13H22O4 — CID 71364358

IUPAC2,7-diethyl-4-methyloct-4-enedioic acid
SMILESCCC(CC=C(C)CC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-4-10(12(14)15)7-6-9(3)8-11(5-2)13(16)17/h6,10-11H,4-5,7-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJNWAPUDZKJAHPD-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.93
Rot. Bonds8

About 2,7-diethyl-4-methyloct-4-enedioic acid

2,7-diethyl-4-methyloct-4-enedioic acid (PubChem CID 71364358) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2,7-diethyl-4-methyloct-4-enedioic acid.

Molecular Properties

Compound Name2,7-diethyl-4-methyloct-4-enedioic acid
PubChem CID71364358
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2,7-diethyl-4-methyloct-4-enedioic acid
SMILESCCC(CC=C(C)CC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-4-10(12(14)15)7-6-9(3)8-11(5-2)13(16)17/h6,10-11H,4-5,7-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJNWAPUDZKJAHPD-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,8S)-2-ethyl-10-hydroxy-4,8-dimethyldec-4-enoic acid
CID 6476237
(2S)-2-ethylbutanedioic acid
CID 6997245
(E,2R)-2-ethylhex-4-enoic acid
CID 11579146
CID 87086045
CID 87086045
CID 123134376
CID 123134376
ethane;2-ethylbutanoic acid
CID 142229949
2-ethyl-4-oxohexanoic acid
CID 71436970
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
2-ethyldeca-4,6,8-trienoic acid
CID 175025766
4-(diethylamino)-2-ethyl-4-oxobutanoic acid
CID 112515205

Frequently Asked Questions

What is the IUPAC name of 2,7-diethyl-4-methyloct-4-enedioic acid?
The IUPAC name of 2,7-diethyl-4-methyloct-4-enedioic acid (CID 71364358) is 2,7-diethyl-4-methyloct-4-enedioic acid.
What is the SMILES notation for 2,7-diethyl-4-methyloct-4-enedioic acid?
The canonical SMILES for 2,7-diethyl-4-methyloct-4-enedioic acid is CCC(CC=C(C)CC(CC)C(=O)O)C(=O)O.
What is the InChIKey of 2,7-diethyl-4-methyloct-4-enedioic acid?
The InChIKey is JNWAPUDZKJAHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-10(12(14)15)7-6-9(3)8-11(5-2)13(16)17/h6,10-11H,4-5,7-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,7-diethyl-4-methyloct-4-enedioic acid?
2,7-diethyl-4-methyloct-4-enedioic acid has a molecular weight of 242.31 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethyl-4-methyloct-4-enedioic acid is sourced from PubChem (CID 71364358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).