4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal

C38H64O3 — CID 159540800

IUPAC4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal
SMILESCC(C)(C)C1CCC(=CCCC=O)CC1.CC1CC(=CCCC=O)CC(C)(C)C1.CC1CCC(=CCCC=O)CC1
InChIInChI=1S/C14H24O.C13H22O.C11H18O/c1-14(2,3)13-9-7-12(8-10-13)6-4-5-11-15;1-11-8-12(6-4-5-7-14)10-13(2,3)9-11;1-10-5-7-11(8-6-10)4-2-3-9-12/h6,11,13H,4-5,7-10H2,1-3H3;6-7,11H,4-5,8-10H2,1-3H3;4,9-10H,2-3,5-8H2,1H3/b12-6-;;11-4-
InChIKeyMEEIEZIZWGVTQQ-YXMJMOEPSA-N
MW568.93 g/mol
LogP10.97
Rot. Bonds9

About 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal

4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal (PubChem CID 159540800) has the molecular formula C38H64O3 and a molecular weight of 568.93 g/mol. Its IUPAC name is 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal.

Molecular Properties

Compound Name4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal
PubChem CID159540800
Molecular FormulaC38H64O3
Molecular Weight568.93 g/mol
Exact Mass568.49
IUPAC Name4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal
SMILESCC(C)(C)C1CCC(=CCCC=O)CC1.CC1CC(=CCCC=O)CC(C)(C)C1.CC1CCC(=CCCC=O)CC1
InChIInChI=1S/C14H24O.C13H22O.C11H18O/c1-14(2,3)13-9-7-12(8-10-13)6-4-5-11-15;1-11-8-12(6-4-5-7-14)10-13(2,3)9-11;1-10-5-7-11(8-6-10)4-2-3-9-12/h6,11,13H,4-5,7-10H2,1-3H3;6-7,11H,4-5,8-10H2,1-3H3;4,9-10H,2-3,5-8H2,1H3/b12-6-;;11-4-
InChIKeyMEEIEZIZWGVTQQ-YXMJMOEPSA-N
XLogP10.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.93
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal?
The IUPAC name of 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal (CID 159540800) is 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal.
What is the SMILES notation for 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal?
The canonical SMILES for 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal is CC(C)(C)C1CCC(=CCCC=O)CC1.CC1CC(=CCCC=O)CC(C)(C)C1.CC1CCC(=CCCC=O)CC1.
What is the InChIKey of 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal?
The InChIKey is MEEIEZIZWGVTQQ-YXMJMOEPSA-N. The full InChI is InChI=1S/C14H24O.C13H22O.C11H18O/c1-14(2,3)13-9-7-12(8-10-13)6-4-5-11-15;1-11-8-12(6-4-5-7-14)10-13(2,3)9-11;1-10-5-7-11(8-6-10)4-2-3-9-12/h6,11,13H,4-5,7-10H2,1-3H3;6-7,11H,4-5,8-10H2,1-3H3;4,9-10H,2-3,5-8H2,1H3/b12-6-;;11-4-.
What are the key properties of 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal?
4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal has a molecular weight of 568.93 g/mol, XLogP of 10.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylcyclohexylidene)butanal;4-(4-methylcyclohexylidene)butanal;4-(3,3,5-trimethylcyclohexylidene)butanal is sourced from PubChem (CID 159540800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).