2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde

C29H52O — CID 88668313

IUPAC2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde
SMILESCCCCCCCC1CCC(C(C=O)C2(C3CCCCC3)CCC(CC)CC2)CC1
InChIInChI=1S/C29H52O/c1-3-5-6-7-9-12-25-15-17-26(18-16-25)28(23-30)29(27-13-10-8-11-14-27)21-19-24(4-2)20-22-29/h23-28H,3-22H2,1-2H3
InChIKeyPGXMIOJCGBJIKN-UHFFFAOYSA-N
MW416.73 g/mol
LogP9.14
Rot. Bonds11

About 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde

2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde (PubChem CID 88668313) has the molecular formula C29H52O and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde.

Molecular Properties

Compound Name2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde
PubChem CID88668313
Molecular FormulaC29H52O
Molecular Weight416.73 g/mol
Exact Mass416.40
IUPAC Name2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde
SMILESCCCCCCCC1CCC(C(C=O)C2(C3CCCCC3)CCC(CC)CC2)CC1
InChIInChI=1S/C29H52O/c1-3-5-6-7-9-12-25-15-17-26(18-16-25)28(23-30)29(27-13-10-8-11-14-27)21-19-24(4-2)20-22-29/h23-28H,3-22H2,1-2H3
InChIKeyPGXMIOJCGBJIKN-UHFFFAOYSA-N
XLogP9.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexane
CID 14227509
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
cyclohexyl-(4-pentylcyclohexyl)methanol
CID 141212039
azane;heptylcyclohexane
CID 121434222
33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane
CID 58067974
octadecane;pentadecylcyclopropane
CID 173301851
1,4-dihexylcyclohexane
CID 22947938
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde?
The IUPAC name of 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde (CID 88668313) is 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde.
What is the SMILES notation for 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde?
The canonical SMILES for 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde is CCCCCCCC1CCC(C(C=O)C2(C3CCCCC3)CCC(CC)CC2)CC1.
What is the InChIKey of 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde?
The InChIKey is PGXMIOJCGBJIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O/c1-3-5-6-7-9-12-25-15-17-26(18-16-25)28(23-30)29(27-13-10-8-11-14-27)21-19-24(4-2)20-22-29/h23-28H,3-22H2,1-2H3.
What are the key properties of 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde?
2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde has a molecular weight of 416.73 g/mol, XLogP of 9.14, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde is sourced from PubChem (CID 88668313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).