3,7-dimethylocta-2,6-dienal;phenyl butanoate

C20H28O3 — CID 175826015

IUPAC3,7-dimethylocta-2,6-dienal;phenyl butanoate
SMILESCC(C)=CCCC(C)=CC=O.CCCC(=O)Oc1ccccc1
InChIInChI=1S/C10H12O2.C10H16O/c1-2-6-10(11)12-9-7-4-3-5-8-9;1-9(2)5-4-6-10(3)7-8-11/h3-5,7-8H,2,6H2,1H3;5,7-8H,4,6H2,1-3H3
InChIKeyUXGARRRICUTLMS-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.27
Rot. Bonds7

About 3,7-dimethylocta-2,6-dienal;phenyl butanoate

3,7-dimethylocta-2,6-dienal;phenyl butanoate (PubChem CID 175826015) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienal;phenyl butanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienal;phenyl butanoate
PubChem CID175826015
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3,7-dimethylocta-2,6-dienal;phenyl butanoate
SMILESCC(C)=CCCC(C)=CC=O.CCCC(=O)Oc1ccccc1
InChIInChI=1S/C10H12O2.C10H16O/c1-2-6-10(11)12-9-7-4-3-5-8-9;1-9(2)5-4-6-10(3)7-8-11/h3-5,7-8H,2,6H2,1H3;5,7-8H,4,6H2,1-3H3
InChIKeyUXGARRRICUTLMS-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
3,7-dimethylocta-2,6-dienal
CID 8843
CID 175955047
CID 175955047
(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate
CID 122453856
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
CID 172745992
CID 172745992
phenyl 3,7-dimethyloct-6-enoate
CID 142994428

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienal;phenyl butanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienal;phenyl butanoate (CID 175826015) is 3,7-dimethylocta-2,6-dienal;phenyl butanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienal;phenyl butanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienal;phenyl butanoate is CC(C)=CCCC(C)=CC=O.CCCC(=O)Oc1ccccc1.
What is the InChIKey of 3,7-dimethylocta-2,6-dienal;phenyl butanoate?
The InChIKey is UXGARRRICUTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C10H16O/c1-2-6-10(11)12-9-7-4-3-5-8-9;1-9(2)5-4-6-10(3)7-8-11/h3-5,7-8H,2,6H2,1H3;5,7-8H,4,6H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienal;phenyl butanoate?
3,7-dimethylocta-2,6-dienal;phenyl butanoate has a molecular weight of 316.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienal;phenyl butanoate is sourced from PubChem (CID 175826015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).