bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone

C31H46O — CID 176887311

IUPACbis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone
SMILESC/C1=C/C/C=C(/C)C(C(=O)C2CC/C(C)=C\CC/C(C)=C\C/C=C\2C)CC/C(C)=C\CC1
InChIInChI=1S/C31H46O/c1-23-11-7-13-25(3)19-21-29(27(5)17-9-15-23)31(32)30-22-20-26(4)14-8-12-24(2)16-10-18-28(30)6/h13-18,29-30H,7-12,19-22H2,1-6H3/b23-15-,24-16-,25-13-,26-14-,27-17-,28-18-
InChIKeyWLEGHXIGFOSSMY-XAGCPRSUSA-N
MW434.71 g/mol
LogP9.39
Rot. Bonds2

About bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone

bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone (PubChem CID 176887311) has the molecular formula C31H46O and a molecular weight of 434.71 g/mol. Its IUPAC name is bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone.

Molecular Properties

Compound Namebis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone
PubChem CID176887311
Molecular FormulaC31H46O
Molecular Weight434.71 g/mol
Exact Mass434.35
IUPAC Namebis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone
SMILESC/C1=C/C/C=C(/C)C(C(=O)C2CC/C(C)=C\CC/C(C)=C\C/C=C\2C)CC/C(C)=C\CC1
InChIInChI=1S/C31H46O/c1-23-11-7-13-25(3)19-21-29(27(5)17-9-15-23)31(32)30-22-20-26(4)14-8-12-24(2)16-10-18-28(30)6/h13-18,29-30H,7-12,19-22H2,1-6H3/b23-15-,24-16-,25-13-,26-14-,27-17-,28-18-
InChIKeyWLEGHXIGFOSSMY-XAGCPRSUSA-N
XLogP9.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone?
The IUPAC name of bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone (CID 176887311) is bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone.
What is the SMILES notation for bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone?
The canonical SMILES for bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone is C/C1=C/C/C=C(/C)C(C(=O)C2CC/C(C)=C\CC/C(C)=C\C/C=C\2C)CC/C(C)=C\CC1.
What is the InChIKey of bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone?
The InChIKey is WLEGHXIGFOSSMY-XAGCPRSUSA-N. The full InChI is InChI=1S/C31H46O/c1-23-11-7-13-25(3)19-21-29(27(5)17-9-15-23)31(32)30-22-20-26(4)14-8-12-24(2)16-10-18-28(30)6/h13-18,29-30H,7-12,19-22H2,1-6H3/b23-15-,24-16-,25-13-,26-14-,27-17-,28-18-.
What are the key properties of bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone?
bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone has a molecular weight of 434.71 g/mol, XLogP of 9.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone is sourced from PubChem (CID 176887311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).