3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione

C21H32O2 — CID 134900421

IUPAC3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione
SMILESC=CCCC/C=C/CC(C/C=C/CCCC=C)(C(C)=O)C(C)=O
InChIInChI=1S/C21H32O2/c1-5-7-9-11-13-15-17-21(19(3)22,20(4)23)18-16-14-12-10-8-6-2/h5-6,13-16H,1-2,7-12,17-18H2,3-4H3/b15-13+,16-14+
InChIKeyNCVCHNOFAIYBAN-WXUKJITCSA-N
MW316.49 g/mol
LogP5.76
Rot. Bonds14

About 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione

3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione (PubChem CID 134900421) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione.

Molecular Properties

Compound Name3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione
PubChem CID134900421
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione
SMILESC=CCCC/C=C/CC(C/C=C/CCCC=C)(C(C)=O)C(C)=O
InChIInChI=1S/C21H32O2/c1-5-7-9-11-13-15-17-21(19(3)22,20(4)23)18-16-14-12-10-8-6-2/h5-6,13-16H,1-2,7-12,17-18H2,3-4H3/b15-13+,16-14+
InChIKeyNCVCHNOFAIYBAN-WXUKJITCSA-N
XLogP5.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione?
The IUPAC name of 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione (CID 134900421) is 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione.
What is the SMILES notation for 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione?
The canonical SMILES for 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione is C=CCCC/C=C/CC(C/C=C/CCCC=C)(C(C)=O)C(C)=O.
What is the InChIKey of 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione?
The InChIKey is NCVCHNOFAIYBAN-WXUKJITCSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-7-9-11-13-15-17-21(19(3)22,20(4)23)18-16-14-12-10-8-6-2/h5-6,13-16H,1-2,7-12,17-18H2,3-4H3/b15-13+,16-14+.
What are the key properties of 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione?
3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione has a molecular weight of 316.49 g/mol, XLogP of 5.76, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(2E)-octa-2,7-dienyl]pentane-2,4-dione is sourced from PubChem (CID 134900421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).