4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde

C27H36O2 — CID 143107177

IUPAC4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(C=O)c(C)c2)cc1C)CC
InChIInChI=1S/C27H36O2/c1-7-26(29,8-2)16-15-22-11-13-24(17-20(22)5)27(9-3,10-4)25-14-12-23(19-28)21(6)18-25/h11-19,29H,7-10H2,1-6H3/b16-15+
InChIKeyQCBCWWQZCPZELJ-FOCLMDBBSA-N
MW392.58 g/mol
LogP6.79
Rot. Bonds9

About 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde

4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde (PubChem CID 143107177) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
PubChem CID143107177
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(C=O)c(C)c2)cc1C)CC
InChIInChI=1S/C27H36O2/c1-7-26(29,8-2)16-15-22-11-13-24(17-20(22)5)27(9-3,10-4)25-14-12-23(19-28)21(6)18-25/h11-19,29H,7-10H2,1-6H3/b16-15+
InChIKeyQCBCWWQZCPZELJ-FOCLMDBBSA-N
XLogP6.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde (CID 143107177) is 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(C=O)c(C)c2)cc1C)CC.
What is the InChIKey of 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde?
The InChIKey is QCBCWWQZCPZELJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H36O2/c1-7-26(29,8-2)16-15-22-11-13-24(17-20(22)5)27(9-3,10-4)25-14-12-23(19-28)21(6)18-25/h11-19,29H,7-10H2,1-6H3/b16-15+.
What are the key properties of 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde?
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde has a molecular weight of 392.58 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 143107177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).