3-[4-(4-heptylcyclohexyl)phenoxy]propanal

C22H34O2 — CID 91098007

IUPAC3-[4-(4-heptylcyclohexyl)phenoxy]propanal
SMILESCCCCCCCC1CCC(c2ccc(OCCC=O)cc2)CC1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)24-18-7-17-23/h13-17,19-20H,2-12,18H2,1H3
InChIKeyQUCRWXAGKBQXOF-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.29
Rot. Bonds11

About 3-[4-(4-heptylcyclohexyl)phenoxy]propanal

3-[4-(4-heptylcyclohexyl)phenoxy]propanal (PubChem CID 91098007) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-[4-(4-heptylcyclohexyl)phenoxy]propanal.

Molecular Properties

Compound Name3-[4-(4-heptylcyclohexyl)phenoxy]propanal
PubChem CID91098007
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name3-[4-(4-heptylcyclohexyl)phenoxy]propanal
SMILESCCCCCCCC1CCC(c2ccc(OCCC=O)cc2)CC1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)24-18-7-17-23/h13-17,19-20H,2-12,18H2,1H3
InChIKeyQUCRWXAGKBQXOF-UHFFFAOYSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptylcyclohexyl)phenoxy]propanal?
The IUPAC name of 3-[4-(4-heptylcyclohexyl)phenoxy]propanal (CID 91098007) is 3-[4-(4-heptylcyclohexyl)phenoxy]propanal.
What is the SMILES notation for 3-[4-(4-heptylcyclohexyl)phenoxy]propanal?
The canonical SMILES for 3-[4-(4-heptylcyclohexyl)phenoxy]propanal is CCCCCCCC1CCC(c2ccc(OCCC=O)cc2)CC1.
What is the InChIKey of 3-[4-(4-heptylcyclohexyl)phenoxy]propanal?
The InChIKey is QUCRWXAGKBQXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-2-3-4-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)24-18-7-17-23/h13-17,19-20H,2-12,18H2,1H3.
What are the key properties of 3-[4-(4-heptylcyclohexyl)phenoxy]propanal?
3-[4-(4-heptylcyclohexyl)phenoxy]propanal has a molecular weight of 330.51 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptylcyclohexyl)phenoxy]propanal is sourced from PubChem (CID 91098007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).