3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid

C18H30O9 — CID 87642585

IUPAC3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)C(O)(CC(=O)O)C(=O)O.CC(C)=CCCC(C)CCOC=O
InChIInChI=1S/C11H20O2.C7H10O7/c1-10(2)5-4-6-11(3)7-8-13-9-12;1-3(5(10)11)7(14,6(12)13)2-4(8)9/h5,9,11H,4,6-8H2,1-3H3;3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyVAPNPUPIMWVAOR-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.93
Rot. Bonds12

About 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid

3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid (PubChem CID 87642585) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid
PubChem CID87642585
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)C(O)(CC(=O)O)C(=O)O.CC(C)=CCCC(C)CCOC=O
InChIInChI=1S/C11H20O2.C7H10O7/c1-10(2)5-4-6-11(3)7-8-13-9-12;1-3(5(10)11)7(14,6(12)13)2-4(8)9/h5,9,11H,4,6-8H2,1-3H3;3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyVAPNPUPIMWVAOR-UHFFFAOYSA-N
XLogP1.93
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid?
The IUPAC name of 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid (CID 87642585) is 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid is CC(C(=O)O)C(O)(CC(=O)O)C(=O)O.CC(C)=CCCC(C)CCOC=O.
What is the InChIKey of 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid?
The InChIKey is VAPNPUPIMWVAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C7H10O7/c1-10(2)5-4-6-11(3)7-8-13-9-12;1-3(5(10)11)7(14,6(12)13)2-4(8)9/h5,9,11H,4,6-8H2,1-3H3;3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid?
3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid has a molecular weight of 390.43 g/mol, XLogP of 1.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87642585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).