3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal

C34H56O — CID 140998258

IUPAC3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal
SMILESC=CCCCCCCCCC(CCCCCCCCC=C)(c1ccc(C(C)(C)C)cc1)C(C)C=O
InChIInChI=1S/C34H56O/c1-7-9-11-13-15-17-19-21-27-34(30(3)29-35,28-22-20-18-16-14-12-10-8-2)32-25-23-31(24-26-32)33(4,5)6/h7-8,23-26,29-30H,1-2,9-22,27-28H2,3-6H3
InChIKeyXKZHPSZOWLOEKZ-UHFFFAOYSA-N
MW480.82 g/mol
LogP10.67
Rot. Bonds21

About 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal

3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal (PubChem CID 140998258) has the molecular formula C34H56O and a molecular weight of 480.82 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal
PubChem CID140998258
Molecular FormulaC34H56O
Molecular Weight480.82 g/mol
Exact Mass480.43
IUPAC Name3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal
SMILESC=CCCCCCCCCC(CCCCCCCCC=C)(c1ccc(C(C)(C)C)cc1)C(C)C=O
InChIInChI=1S/C34H56O/c1-7-9-11-13-15-17-19-21-27-34(30(3)29-35,28-22-20-18-16-14-12-10-8-2)32-25-23-31(24-26-32)33(4,5)6/h7-8,23-26,29-30H,1-2,9-22,27-28H2,3-6H3
InChIKeyXKZHPSZOWLOEKZ-UHFFFAOYSA-N
XLogP10.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 510.67
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene
CID 23466828
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
2-methylundec-10-enal
CID 547085
2-propyldodec-11-enal
CID 142653916
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2-amino-2-methyldec-9-enoic acid
CID 76833646
4,4-dimethylhenicosa-1,20-diene
CID 173392641
(1S)-1-(4-tert-butylphenyl)pent-4-en-1-amine
CID 171221408
7,7,10-trimethylundec-1-ene
CID 173422023
3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol
CID 175322908
1-oct-7-en-2-yl-4-(trifluoromethyl)benzene
CID 134981740
(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane
CID 167617525

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal?
The IUPAC name of 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal (CID 140998258) is 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal is C=CCCCCCCCCC(CCCCCCCCC=C)(c1ccc(C(C)(C)C)cc1)C(C)C=O.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal?
The InChIKey is XKZHPSZOWLOEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O/c1-7-9-11-13-15-17-19-21-27-34(30(3)29-35,28-22-20-18-16-14-12-10-8-2)32-25-23-31(24-26-32)33(4,5)6/h7-8,23-26,29-30H,1-2,9-22,27-28H2,3-6H3.
What are the key properties of 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal?
3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal has a molecular weight of 480.82 g/mol, XLogP of 10.67, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-dec-9-enyl-2-methyltridec-12-enal is sourced from PubChem (CID 140998258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).