2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione

C27H38O3 — CID 5326350

IUPAC2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)CO
InChIInChI=1S/C27H38O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)23(5)17-27(25)30/h9-10,14-15,17-18,28H,6-8,11-13,16,19H2,1-5H3/b21-10+,22-15+,24-14-
InChIKeyAYWHRUOIEOXDRX-TZDKVAQASA-N
MW410.60 g/mol
LogP6.52
Rot. Bonds12

About 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 5326350) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID5326350
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)CO
InChIInChI=1S/C27H38O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)23(5)17-27(25)30/h9-10,14-15,17-18,28H,6-8,11-13,16,19H2,1-5H3/b21-10+,22-15+,24-14-
InChIKeyAYWHRUOIEOXDRX-TZDKVAQASA-N
XLogP6.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 5326350) is 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)CO.
What is the InChIKey of 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is AYWHRUOIEOXDRX-TZDKVAQASA-N. The full InChI is InChI=1S/C27H38O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)23(5)17-27(25)30/h9-10,14-15,17-18,28H,6-8,11-13,16,19H2,1-5H3/b21-10+,22-15+,24-14-.
What are the key properties of 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 410.60 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5326350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).