5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde

C29H36O2S — CID 166648331

IUPAC5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde
SMILESO=CC1CCCCCCC(Sc2ccc(COc3ccccccccc3)cc2)CCC1
InChIInChI=1S/C29H36O2S/c30-23-25-13-8-6-7-11-17-28(18-12-14-25)32-29-21-19-26(20-22-29)24-31-27-15-9-4-2-1-3-5-10-16-27/h1-5,9-10,15-16,19-23,25,28H,6-8,11-14,17-18,24H2/b2-1-,3-1-,4-2-,5-3+,9-4+,10-5+,15-9+,16-10-,27-15+,27-16+
InChIKeyAPKYKEXMKAVCAN-DNQHXLHUSA-N
MW448.67 g/mol
LogP8.19
Rot. Bonds6

About 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde

5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde (PubChem CID 166648331) has the molecular formula C29H36O2S and a molecular weight of 448.67 g/mol. Its IUPAC name is 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde.

Molecular Properties

Compound Name5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde
PubChem CID166648331
Molecular FormulaC29H36O2S
Molecular Weight448.67 g/mol
Exact Mass448.24
IUPAC Name5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde
SMILESO=CC1CCCCCCC(Sc2ccc(COc3ccccccccc3)cc2)CCC1
InChIInChI=1S/C29H36O2S/c30-23-25-13-8-6-7-11-17-28(18-12-14-25)32-29-21-19-26(20-22-29)24-31-27-15-9-4-2-1-3-5-10-16-27/h1-5,9-10,15-16,19-23,25,28H,6-8,11-14,17-18,24H2/b2-1-,3-1-,4-2-,5-3+,9-4+,10-5+,15-9+,16-10-,27-15+,27-16+
InChIKeyAPKYKEXMKAVCAN-DNQHXLHUSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde?
The IUPAC name of 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde (CID 166648331) is 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde.
What is the SMILES notation for 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde?
The canonical SMILES for 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde is O=CC1CCCCCCC(Sc2ccc(COc3ccccccccc3)cc2)CCC1.
What is the InChIKey of 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde?
The InChIKey is APKYKEXMKAVCAN-DNQHXLHUSA-N. The full InChI is InChI=1S/C29H36O2S/c30-23-25-13-8-6-7-11-17-28(18-12-14-25)32-29-21-19-26(20-22-29)24-31-27-15-9-4-2-1-3-5-10-16-27/h1-5,9-10,15-16,19-23,25,28H,6-8,11-14,17-18,24H2/b2-1-,3-1-,4-2-,5-3+,9-4+,10-5+,15-9+,16-10-,27-15+,27-16+.
What are the key properties of 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde?
5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde has a molecular weight of 448.67 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclodecapentaenyloxymethyl)phenyl]sulfanylcycloundecane-1-carbaldehyde is sourced from PubChem (CID 166648331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).