2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde

C23H36O3 — CID 169019412

IUPAC2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde
SMILESCCCCCC1CCC(c2ccc(OCCCCCO)c(C=O)c2)CC1
InChIInChI=1S/C23H36O3/c1-2-3-5-8-19-9-11-20(12-10-19)21-13-14-23(22(17-21)18-25)26-16-7-4-6-15-24/h13-14,17-20,24H,2-12,15-16H2,1H3
InChIKeyJCBWYKAWRZYCLL-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.89
Rot. Bonds12

About 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde

2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde (PubChem CID 169019412) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde.

Molecular Properties

Compound Name2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde
PubChem CID169019412
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde
SMILESCCCCCC1CCC(c2ccc(OCCCCCO)c(C=O)c2)CC1
InChIInChI=1S/C23H36O3/c1-2-3-5-8-19-9-11-20(12-10-19)21-13-14-23(22(17-21)18-25)26-16-7-4-6-15-24/h13-14,17-20,24H,2-12,15-16H2,1H3
InChIKeyJCBWYKAWRZYCLL-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
2-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzaldehyde
CID 145059874
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
2-[2-[4-(3-hydroxypropyl)cyclohexyl]-5-(4-pentylcyclohexyl)phenoxy]ethyl prop-2-enoate
CID 134193678
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde?
The IUPAC name of 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde (CID 169019412) is 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde.
What is the SMILES notation for 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde?
The canonical SMILES for 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde is CCCCCC1CCC(c2ccc(OCCCCCO)c(C=O)c2)CC1.
What is the InChIKey of 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde?
The InChIKey is JCBWYKAWRZYCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-2-3-5-8-19-9-11-20(12-10-19)21-13-14-23(22(17-21)18-25)26-16-7-4-6-15-24/h13-14,17-20,24H,2-12,15-16H2,1H3.
What are the key properties of 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde?
2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde has a molecular weight of 360.54 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde is sourced from PubChem (CID 169019412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).