2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

C19H24O3 — CID 51340292

IUPAC2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILESCCC/C=C/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O
InChIInChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+
InChIKeyJXIPKNRBDKQMAN-BLHCBFLLSA-N
MW300.40 g/mol
LogP4.79
Rot. Bonds7

About 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 51340292) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
PubChem CID51340292
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILESCCC/C=C/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O
InChIInChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+
InChIKeyJXIPKNRBDKQMAN-BLHCBFLLSA-N
XLogP4.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Shikonin
CID 479503
Alkannin
CID 72521
Ginkgolic acid
CID 5281858
Ginkgoneolic acid
CID 161306
Anacardic Acid
CID 167551
(+-)-Shikonin
CID 5208
2-Acetylhydroquinone
CID 10279
Ginkgolic acid II
CID 5469634
2,5-Dihydroxybenzaldehyde
CID 70949
2-Hydroxy-4-methylbenzaldehyde
CID 61200
2-Hydroxy-1-naphthaldehyde
CID 12819
2-Hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-ylbenzoic acid
CID 9875131

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde (CID 51340292) is 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde is CCC/C=C/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O.
What is the InChIKey of 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is JXIPKNRBDKQMAN-BLHCBFLLSA-N. The full InChI is InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+.
What are the key properties of 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde?
2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 300.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 51340292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).