(E)-7-hydroxy-3,7-dimethyloct-2-enoic acid

C10H18O3 — CID 15726749

IUPAC(E)-7-hydroxy-3,7-dimethyloct-2-enoic acid
SMILESC/C(=C\C(=O)O)CCCC(C)(C)O
InChIInChI=1S/C10H18O3/c1-8(7-9(11)12)5-4-6-10(2,3)13/h7,13H,4-6H2,1-3H3,(H,11,12)/b8-7+
InChIKeyVRNUANDJOCAWED-BQYQJAHWSA-N
MW186.25 g/mol
LogP1.96
Rot. Bonds5

About (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid

(E)-7-hydroxy-3,7-dimethyloct-2-enoic acid (PubChem CID 15726749) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid.

Molecular Properties

Compound Name(E)-7-hydroxy-3,7-dimethyloct-2-enoic acid
PubChem CID15726749
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(E)-7-hydroxy-3,7-dimethyloct-2-enoic acid
SMILESC/C(=C\C(=O)O)CCCC(C)(C)O
InChIInChI=1S/C10H18O3/c1-8(7-9(11)12)5-4-6-10(2,3)13/h7,13H,4-6H2,1-3H3,(H,11,12)/b8-7+
InChIKeyVRNUANDJOCAWED-BQYQJAHWSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.96
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)-7-hydroxy-3,7-dimethyloct-2-enoic acid?
The IUPAC name of (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid (CID 15726749) is (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid.
What is the SMILES notation for (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid?
The canonical SMILES for (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid is C/C(=C\C(=O)O)CCCC(C)(C)O.
What is the InChIKey of (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid?
The InChIKey is VRNUANDJOCAWED-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(7-9(11)12)5-4-6-10(2,3)13/h7,13H,4-6H2,1-3H3,(H,11,12)/b8-7+.
What are the key properties of (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid?
(E)-7-hydroxy-3,7-dimethyloct-2-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-3,7-dimethyloct-2-enoic acid is sourced from PubChem (CID 15726749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).