3-hydroxy-2,2-dimethyloct-7-enoic acid

C10H18O3 — CID 91223597

IUPAC3-hydroxy-2,2-dimethyloct-7-enoic acid
SMILESC=CCCCC(O)C(C)(C)C(=O)O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-8(11)10(2,3)9(12)13/h4,8,11H,1,5-7H2,2-3H3,(H,12,13)
InChIKeyPANPAJKFALIXDE-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.81
Rot. Bonds6

About 3-hydroxy-2,2-dimethyloct-7-enoic acid

3-hydroxy-2,2-dimethyloct-7-enoic acid (PubChem CID 91223597) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyloct-7-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyloct-7-enoic acid
PubChem CID91223597
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-hydroxy-2,2-dimethyloct-7-enoic acid
SMILESC=CCCCC(O)C(C)(C)C(=O)O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-8(11)10(2,3)9(12)13/h4,8,11H,1,5-7H2,2-3H3,(H,12,13)
InChIKeyPANPAJKFALIXDE-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-2,2-dimethyloct-7-enoic acid?
The IUPAC name of 3-hydroxy-2,2-dimethyloct-7-enoic acid (CID 91223597) is 3-hydroxy-2,2-dimethyloct-7-enoic acid.
What is the SMILES notation for 3-hydroxy-2,2-dimethyloct-7-enoic acid?
The canonical SMILES for 3-hydroxy-2,2-dimethyloct-7-enoic acid is C=CCCCC(O)C(C)(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2,2-dimethyloct-7-enoic acid?
The InChIKey is PANPAJKFALIXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-7-8(11)10(2,3)9(12)13/h4,8,11H,1,5-7H2,2-3H3,(H,12,13).
What are the key properties of 3-hydroxy-2,2-dimethyloct-7-enoic acid?
3-hydroxy-2,2-dimethyloct-7-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyloct-7-enoic acid is sourced from PubChem (CID 91223597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).