2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde

C17H22O2 — CID 175454795

IUPAC2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde
SMILESC=CC(C)(CCC=C(C)C)Oc1ccccc1C=O
InChIInChI=1S/C17H22O2/c1-5-17(4,12-8-9-14(2)3)19-16-11-7-6-10-15(16)13-18/h5-7,9-11,13H,1,8,12H2,2-4H3
InChIKeyUMBWETKELADXTK-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.57
Rot. Bonds7

About 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde

2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde (PubChem CID 175454795) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde.

Molecular Properties

Compound Name2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde
PubChem CID175454795
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde
SMILESC=CC(C)(CCC=C(C)C)Oc1ccccc1C=O
InChIInChI=1S/C17H22O2/c1-5-17(4,12-8-9-14(2)3)19-16-11-7-6-10-15(16)13-18/h5-7,9-11,13H,1,8,12H2,2-4H3
InChIKeyUMBWETKELADXTK-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene
CID 3020316
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
2-(4-amino-2-phenylbutan-2-yl)oxybenzaldehyde
CID 57147014
3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate
CID 175228743
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
CID 175834333
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
1-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-2,6-diene
CID 76549407

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde?
The IUPAC name of 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde (CID 175454795) is 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde.
What is the SMILES notation for 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde?
The canonical SMILES for 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde is C=CC(C)(CCC=C(C)C)Oc1ccccc1C=O.
What is the InChIKey of 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde?
The InChIKey is UMBWETKELADXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-5-17(4,12-8-9-14(2)3)19-16-11-7-6-10-15(16)13-18/h5-7,9-11,13H,1,8,12H2,2-4H3.
What are the key properties of 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde?
2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde has a molecular weight of 258.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde is sourced from PubChem (CID 175454795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).