2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid

C14H24O5 — CID 90740458

IUPAC2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid
SMILESCC(C)=CCCC(C)CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24O5/c1-10(2)5-4-6-11(3)7-8-14(19,13(17)18)9-12(15)16/h5,11,19H,4,6-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRNCNXGLIMFIKCD-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.44
Rot. Bonds9

About 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid

2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid (PubChem CID 90740458) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid
PubChem CID90740458
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid
SMILESCC(C)=CCCC(C)CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24O5/c1-10(2)5-4-6-11(3)7-8-14(19,13(17)18)9-12(15)16/h5,11,19H,4,6-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRNCNXGLIMFIKCD-UHFFFAOYSA-N
XLogP2.44
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid (CID 90740458) is 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid is CC(C)=CCCC(C)CCC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid?
The InChIKey is RNCNXGLIMFIKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-10(2)5-4-6-11(3)7-8-14(19,13(17)18)9-12(15)16/h5,11,19H,4,6-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid?
2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid has a molecular weight of 272.34 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloct-6-enyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 90740458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).