3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde

C18H24O3 — CID 78138070

IUPAC3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(O)c1CC=C(C)CCC=C(C)C
InChIInChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-10-16-17(21-4)11-9-15(12-19)18(16)20/h6,8-9,11-12,20H,5,7,10H2,1-4H3
InChIKeyPTHUDQVOXLJPHK-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.45
Rot. Bonds7

About 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde

3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde (PubChem CID 78138070) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
PubChem CID78138070
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(O)c1CC=C(C)CCC=C(C)C
InChIInChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-10-16-17(21-4)11-9-15(12-19)18(16)20/h6,8-9,11-12,20H,5,7,10H2,1-4H3
InChIKeyPTHUDQVOXLJPHK-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde
CID 162867132
4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5365920
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate
CID 175207491
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 177474240
1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 69472387
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde (CID 78138070) is 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde is COc1ccc(C=O)c(O)c1CC=C(C)CCC=C(C)C.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde?
The InChIKey is PTHUDQVOXLJPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-10-16-17(21-4)11-9-15(12-19)18(16)20/h6,8-9,11-12,20H,5,7,10H2,1-4H3.
What are the key properties of 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde?
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde has a molecular weight of 288.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 78138070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).