(E)-3,7-dimethyloct-2-enedioic acid

C10H16O4 — CID 11745660

IUPAC(E)-3,7-dimethyloct-2-enedioic acid
SMILESC/C(=C\C(=O)O)CCCC(C)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+
InChIKeyVNSKHKIHRLWODC-VOTSOKGWSA-N
MW200.23 g/mol
LogP1.91
Rot. Bonds6

About (E)-3,7-dimethyloct-2-enedioic acid

(E)-3,7-dimethyloct-2-enedioic acid (PubChem CID 11745660) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-3,7-dimethyloct-2-enedioic acid.

Molecular Properties

Compound Name(E)-3,7-dimethyloct-2-enedioic acid
PubChem CID11745660
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-3,7-dimethyloct-2-enedioic acid
SMILESC/C(=C\C(=O)O)CCCC(C)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+
InChIKeyVNSKHKIHRLWODC-VOTSOKGWSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,7-dimethyloct-2-enedioic acid?
The IUPAC name of (E)-3,7-dimethyloct-2-enedioic acid (CID 11745660) is (E)-3,7-dimethyloct-2-enedioic acid.
What is the SMILES notation for (E)-3,7-dimethyloct-2-enedioic acid?
The canonical SMILES for (E)-3,7-dimethyloct-2-enedioic acid is C/C(=C\C(=O)O)CCCC(C)C(=O)O.
What is the InChIKey of (E)-3,7-dimethyloct-2-enedioic acid?
The InChIKey is VNSKHKIHRLWODC-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+.
What are the key properties of (E)-3,7-dimethyloct-2-enedioic acid?
(E)-3,7-dimethyloct-2-enedioic acid has a molecular weight of 200.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,7-dimethyloct-2-enedioic acid is sourced from PubChem (CID 11745660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).