3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde

C17H22O2 — CID 5365915

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C=O)ccc1O
InChIInChI=1S/C17H22O2/c1-13(2)5-4-6-14(3)7-9-16-11-15(12-18)8-10-17(16)19/h5,7-8,10-12,19H,4,6,9H2,1-3H3/b14-7+
InChIKeyJCSFPBPIAABCRH-VGOFMYFVSA-N
MW258.36 g/mol
LogP4.44
Rot. Bonds6

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde (PubChem CID 5365915) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
PubChem CID5365915
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C=O)ccc1O
InChIInChI=1S/C17H22O2/c1-13(2)5-4-6-14(3)7-9-16-11-15(12-18)8-10-17(16)19/h5,7-8,10-12,19H,4,6,9H2,1-3H3/b14-7+
InChIKeyJCSFPBPIAABCRH-VGOFMYFVSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5365920
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 159754924
(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
CID 11747343
[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
sodium [3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxyphenyl] sulfate
CID 44593674
1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 91431621
4-ethenyl-2-(3-methylbut-2-enyl)phenol
CID 101116334
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde (CID 5365915) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde is CC(C)=CCC/C(C)=C/Cc1cc(C=O)ccc1O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde?
The InChIKey is JCSFPBPIAABCRH-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H22O2/c1-13(2)5-4-6-14(3)7-9-16-11-15(12-18)8-10-17(16)19/h5,7-8,10-12,19H,4,6,9H2,1-3H3/b14-7+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde has a molecular weight of 258.36 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde is sourced from PubChem (CID 5365915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).