3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal

C25H46OS — CID 134247335

IUPAC3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal
SMILESCCCCCCCCCCCCSC(CC=O)CC1[C@@H](C)C=CCC1(C)C
InChIInChI=1S/C25H46OS/c1-5-6-7-8-9-10-11-12-13-14-20-27-23(17-19-26)21-24-22(2)16-15-18-25(24,3)4/h15-16,19,22-24H,5-14,17-18,20-21H2,1-4H3/t22-,23?,24?/m0/s1
InChIKeyRGJDHRLAPJFXGT-BOMBAVFCSA-N
MW394.71 g/mol
LogP8.23
Rot. Bonds16

About 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal

3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal (PubChem CID 134247335) has the molecular formula C25H46OS and a molecular weight of 394.71 g/mol. Its IUPAC name is 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal.

Molecular Properties

Compound Name3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal
PubChem CID134247335
Molecular FormulaC25H46OS
Molecular Weight394.71 g/mol
Exact Mass394.33
IUPAC Name3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal
SMILESCCCCCCCCCCCCSC(CC=O)CC1[C@@H](C)C=CCC1(C)C
InChIInChI=1S/C25H46OS/c1-5-6-7-8-9-10-11-12-13-14-20-27-23(17-19-26)21-24-22(2)16-15-18-25(24,3)4/h15-16,19,22-24H,5-14,17-18,20-21H2,1-4H3/t22-,23?,24?/m0/s1
InChIKeyRGJDHRLAPJFXGT-BOMBAVFCSA-N
XLogP8.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 58.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal with MolForge

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Related Compounds

3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one
CID 146487810
3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 151889353
1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one
CID 139957728
3-pentylselanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 156811843
4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one
CID 101345084
3-butylsulfanylbutanal
CID 11423750
2-dodecylsulfanyl-3-phenylpropanal
CID 23331263
3-hydroxyheptadecanal
CID 15268158
4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 22887861
4-(2,6,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 156791196
3-nonyldodecanal
CID 142613821
2-octylsulfanylacetaldehyde
CID 57017153

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal?
The IUPAC name of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal (CID 134247335) is 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal.
What is the SMILES notation for 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal?
The canonical SMILES for 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal is CCCCCCCCCCCCSC(CC=O)CC1[C@@H](C)C=CCC1(C)C.
What is the InChIKey of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal?
The InChIKey is RGJDHRLAPJFXGT-BOMBAVFCSA-N. The full InChI is InChI=1S/C25H46OS/c1-5-6-7-8-9-10-11-12-13-14-20-27-23(17-19-26)21-24-22(2)16-15-18-25(24,3)4/h15-16,19,22-24H,5-14,17-18,20-21H2,1-4H3/t22-,23?,24?/m0/s1.
What are the key properties of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal?
3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal has a molecular weight of 394.71 g/mol, XLogP of 8.23, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal is sourced from PubChem (CID 134247335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).