5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde

C24H31ClO5 — CID 11704751

IUPAC5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CC/C=C(\C)C1CC(=O)C(C)(C)O1
InChIInChI=1S/C24H31ClO5/c1-14(8-7-9-15(2)19-12-20(27)24(4,5)30-19)10-11-17-22(28)18(13-26)16(3)21(25)23(17)29-6/h9-10,13,19,28H,7-8,11-12H2,1-6H3/b14-10+,15-9+
InChIKeyHOEXWSYPWQXJFN-WEIBIQTGSA-N
MW434.96 g/mol
LogP5.53
Rot. Bonds8

About 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde

5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde (PubChem CID 11704751) has the molecular formula C24H31ClO5 and a molecular weight of 434.96 g/mol. Its IUPAC name is 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
PubChem CID11704751
Molecular FormulaC24H31ClO5
Molecular Weight434.96 g/mol
Exact Mass434.19
IUPAC Name5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CC/C=C(\C)C1CC(=O)C(C)(C)O1
InChIInChI=1S/C24H31ClO5/c1-14(8-7-9-15(2)19-12-20(27)24(4,5)30-19)10-11-17-22(28)18(13-26)16(3)21(25)23(17)29-6/h9-10,13,19,28H,7-8,11-12H2,1-6H3/b14-10+,15-9+
InChIKeyHOEXWSYPWQXJFN-WEIBIQTGSA-N
XLogP5.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde (CID 11704751) is 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde is COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CC/C=C(\C)C1CC(=O)C(C)(C)O1.
What is the InChIKey of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
The InChIKey is HOEXWSYPWQXJFN-WEIBIQTGSA-N. The full InChI is InChI=1S/C24H31ClO5/c1-14(8-7-9-15(2)19-12-20(27)24(4,5)30-19)10-11-17-22(28)18(13-26)16(3)21(25)23(17)29-6/h9-10,13,19,28H,7-8,11-12H2,1-6H3/b14-10+,15-9+.
What are the key properties of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde has a molecular weight of 434.96 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde is sourced from PubChem (CID 11704751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).