5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde

C17H21ClO3 — CID 87429707

IUPAC5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)cc(C=O)c1O
InChIInChI=1S/C17H21ClO3/c1-11(2)5-4-6-12(3)7-8-14-16(20)13(10-19)9-15(18)17(14)21/h5,7,9-10,20-21H,4,6,8H2,1-3H3/b12-7+
InChIKeyDAQXKBWIQPMSRU-KPKJPENVSA-N
MW308.81 g/mol
LogP4.80
Rot. Bonds6

About 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde

5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde (PubChem CID 87429707) has the molecular formula C17H21ClO3 and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde
PubChem CID87429707
Molecular FormulaC17H21ClO3
Molecular Weight308.81 g/mol
Exact Mass308.12
IUPAC Name5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)cc(C=O)c1O
InChIInChI=1S/C17H21ClO3/c1-11(2)5-4-6-12(3)7-8-14-16(20)13(10-19)9-15(18)17(14)21/h5,7,9-10,20-21H,4,6,8H2,1-3H3/b12-7+
InChIKeyDAQXKBWIQPMSRU-KPKJPENVSA-N
XLogP4.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.80
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde?
The IUPAC name of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde (CID 87429707) is 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde?
The canonical SMILES for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde is CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)cc(C=O)c1O.
What is the InChIKey of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde?
The InChIKey is DAQXKBWIQPMSRU-KPKJPENVSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-11(2)5-4-6-12(3)7-8-14-16(20)13(10-19)9-15(18)17(14)21/h5,7,9-10,20-21H,4,6,8H2,1-3H3/b12-7+.
What are the key properties of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde?
5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde has a molecular weight of 308.81 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde is sourced from PubChem (CID 87429707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).