3,7-dimethyloct-1-en-3-ol;propanoic acid

C13H26O3 — CID 174922607

IUPAC3,7-dimethyloct-1-en-3-ol;propanoic acid
SMILESC=CC(C)(O)CCCC(C)C.CCC(=O)O
InChIInChI=1S/C10H20O.C3H6O2/c1-5-10(4,11)8-6-7-9(2)3;1-2-3(4)5/h5,9,11H,1,6-8H2,2-4H3;2H2,1H3,(H,4,5)
InChIKeyJIQWKFWJVNVWAJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.23
Rot. Bonds6

About 3,7-dimethyloct-1-en-3-ol;propanoic acid

3,7-dimethyloct-1-en-3-ol;propanoic acid (PubChem CID 174922607) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3,7-dimethyloct-1-en-3-ol;propanoic acid.

Molecular Properties

Compound Name3,7-dimethyloct-1-en-3-ol;propanoic acid
PubChem CID174922607
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name3,7-dimethyloct-1-en-3-ol;propanoic acid
SMILESC=CC(C)(O)CCCC(C)C.CCC(=O)O
InChIInChI=1S/C10H20O.C3H6O2/c1-5-10(4,11)8-6-7-9(2)3;1-2-3(4)5/h5,9,11H,1,6-8H2,2-4H3;2H2,1H3,(H,4,5)
InChIKeyJIQWKFWJVNVWAJ-UHFFFAOYSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,7-dimethyloct-1-en-3-ol;propanoic acid?
The IUPAC name of 3,7-dimethyloct-1-en-3-ol;propanoic acid (CID 174922607) is 3,7-dimethyloct-1-en-3-ol;propanoic acid.
What is the SMILES notation for 3,7-dimethyloct-1-en-3-ol;propanoic acid?
The canonical SMILES for 3,7-dimethyloct-1-en-3-ol;propanoic acid is C=CC(C)(O)CCCC(C)C.CCC(=O)O.
What is the InChIKey of 3,7-dimethyloct-1-en-3-ol;propanoic acid?
The InChIKey is JIQWKFWJVNVWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C3H6O2/c1-5-10(4,11)8-6-7-9(2)3;1-2-3(4)5/h5,9,11H,1,6-8H2,2-4H3;2H2,1H3,(H,4,5).
What are the key properties of 3,7-dimethyloct-1-en-3-ol;propanoic acid?
3,7-dimethyloct-1-en-3-ol;propanoic acid has a molecular weight of 230.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-1-en-3-ol;propanoic acid is sourced from PubChem (CID 174922607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).