4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one

C21H30O2 — CID 44559680

IUPAC4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O)C=CC1=O
InChIInChI=1S/C21H30O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22)13-14-21(19)23/h7,9,11,13-15,20,22H,5-6,8,10,12H2,1-4H3/b17-9+,18-11+
InChIKeyDBUSTNYCUZODJT-XURGJTJWSA-N
MW314.47 g/mol
LogP5.22
Rot. Bonds8

About 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one

4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one (PubChem CID 44559680) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one
PubChem CID44559680
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O)C=CC1=O
InChIInChI=1S/C21H30O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22)13-14-21(19)23/h7,9,11,13-15,20,22H,5-6,8,10,12H2,1-4H3/b17-9+,18-11+
InChIKeyDBUSTNYCUZODJT-XURGJTJWSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one (CID 44559680) is 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O)C=CC1=O.
What is the InChIKey of 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one?
The InChIKey is DBUSTNYCUZODJT-XURGJTJWSA-N. The full InChI is InChI=1S/C21H30O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22)13-14-21(19)23/h7,9,11,13-15,20,22H,5-6,8,10,12H2,1-4H3/b17-9+,18-11+.
What are the key properties of 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one?
4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 44559680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).