2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde

C19H26O4 — CID 90434200

IUPAC2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde
SMILESCCC(C)(O)C1=C(COc2ccc(C)c(O)c2C=O)CCCC1
InChIInChI=1S/C19H26O4/c1-4-19(3,22)16-8-6-5-7-14(16)12-23-17-10-9-13(2)18(21)15(17)11-20/h9-11,21-22H,4-8,12H2,1-3H3
InChIKeyGBTLIZSORKIFJA-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.92
Rot. Bonds6

About 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde

2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde (PubChem CID 90434200) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde
PubChem CID90434200
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde
SMILESCCC(C)(O)C1=C(COc2ccc(C)c(O)c2C=O)CCCC1
InChIInChI=1S/C19H26O4/c1-4-19(3,22)16-8-6-5-7-14(16)12-23-17-10-9-13(2)18(21)15(17)11-20/h9-11,21-22H,4-8,12H2,1-3H3
InChIKeyGBTLIZSORKIFJA-UHFFFAOYSA-N
XLogP3.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde?
The IUPAC name of 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde (CID 90434200) is 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde is CCC(C)(O)C1=C(COc2ccc(C)c(O)c2C=O)CCCC1.
What is the InChIKey of 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde?
The InChIKey is GBTLIZSORKIFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-19(3,22)16-8-6-5-7-14(16)12-23-17-10-9-13(2)18(21)15(17)11-20/h9-11,21-22H,4-8,12H2,1-3H3.
What are the key properties of 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde?
2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde has a molecular weight of 318.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde is sourced from PubChem (CID 90434200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).