(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate

C25H30O4 — CID 122453856

IUPAC(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate
SMILESCC(C)=CCC/C(C)=C/C=O.CC(OC(=O)c1ccccc1O)c1ccccc1
InChIInChI=1S/C15H14O3.C10H16O/c1-11(12-7-3-2-4-8-12)18-15(17)13-9-5-6-10-14(13)16;1-9(2)5-4-6-10(3)7-8-11/h2-11,16H,1H3;5,7-8H,4,6H2,1-3H3/b;10-7+
InChIKeyCGNDJZJYSZZMNK-FXRCEOBJSA-N
MW394.51 g/mol
LogP6.19
Rot. Bonds7

About (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate

(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate (PubChem CID 122453856) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate
PubChem CID122453856
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate
SMILESCC(C)=CCC/C(C)=C/C=O.CC(OC(=O)c1ccccc1O)c1ccccc1
InChIInChI=1S/C15H14O3.C10H16O/c1-11(12-7-3-2-4-8-12)18-15(17)13-9-5-6-10-14(13)16;1-9(2)5-4-6-10(3)7-8-11/h2-11,16H,1H3;5,7-8H,4,6H2,1-3H3/b;10-7+
InChIKeyCGNDJZJYSZZMNK-FXRCEOBJSA-N
XLogP6.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate with MolForge

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Related Compounds

[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
3,7-dimethylocta-2,6-dienal;phenyl butanoate
CID 175826015
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-hydroxybenzamide
CID 2827312
CID 175955047
CID 175955047
ethane;[(6E,10E)-7,11,15-trimethylhexadeca-3,6,10,14-tetraen-2-yl]benzene
CID 158695222
1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate
CID 173289903
(1-amino-2-phenylpropyl) 2-hydroxybenzoate
CID 175312215
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate (CID 122453856) is (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate is CC(C)=CCC/C(C)=C/C=O.CC(OC(=O)c1ccccc1O)c1ccccc1.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate?
The InChIKey is CGNDJZJYSZZMNK-FXRCEOBJSA-N. The full InChI is InChI=1S/C15H14O3.C10H16O/c1-11(12-7-3-2-4-8-12)18-15(17)13-9-5-6-10-14(13)16;1-9(2)5-4-6-10(3)7-8-11/h2-11,16H,1H3;5,7-8H,4,6H2,1-3H3/b;10-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate?
(2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate has a molecular weight of 394.51 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dienal;1-phenylethyl 2-hydroxybenzoate is sourced from PubChem (CID 122453856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).