2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione

C25H36O3 — CID 15233988

IUPAC2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C25H36O3/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-23(26)15-14-22-18-24(27)16-17-25(22)28/h8,10,12,16-18,23,26H,5-7,9,11,13-15H2,1-4H3/b20-10+,21-12+
InChIKeyQHSAADHCQKGMNS-YARIIHNNSA-N
MW384.56 g/mol
LogP5.96
Rot. Bonds12

About 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione

2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 15233988) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID15233988
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C25H36O3/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-23(26)15-14-22-18-24(27)16-17-25(22)28/h8,10,12,16-18,23,26H,5-7,9,11,13-15H2,1-4H3/b20-10+,21-12+
InChIKeyQHSAADHCQKGMNS-YARIIHNNSA-N
XLogP5.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

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CID 6420999
(E,2S)-1,2-dihydroxydocos-8-en-10-one
CID 56945328
1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 92564
(E)-11-hydroxyheptadec-7-en-9-one
CID 44410023
34-Hydroxy-3-methyltetratriacont-3-en-5-one
CID 85550303
(E)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
CID 92254819
(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
CID 98100488
(E,8S)-8-hydroxy-3-methylnon-2-en-4-one
CID 163001732
Hydroxydecyl benzoquinone
CID 68632469
2-[(6E)-11,11-difluoro-3-hydroxy-7-methylundeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 156234900
2-[(6E,10E)-15,15-difluoro-3-hydroxy-7,11-dimethylpentadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 156234942
2-(7,7-Difluoro-3-hydroxyhept-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 156234961

Frequently Asked Questions

What is the IUPAC name of 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 15233988) is 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)CCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QHSAADHCQKGMNS-YARIIHNNSA-N. The full InChI is InChI=1S/C25H36O3/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-23(26)15-14-22-18-24(27)16-17-25(22)28/h8,10,12,16-18,23,26H,5-7,9,11,13-15H2,1-4H3/b20-10+,21-12+.
What are the key properties of 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 384.56 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E,10E)-3-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15233988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).