2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione

C27H40O4 — CID 46210742

IUPAC2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)=CC1=O
InChIInChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t26-/m0/s1
InChIKeyBIWLGTXOHXWEFP-WJJHDEEPSA-N
MW428.61 g/mol
LogP5.71
Rot. Bonds12

About 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 46210742) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID46210742
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)=CC1=O
InChIInChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t26-/m0/s1
InChIKeyBIWLGTXOHXWEFP-WJJHDEEPSA-N
XLogP5.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 46210742) is 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)=CC1=O.
What is the InChIKey of 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BIWLGTXOHXWEFP-WJJHDEEPSA-N. The full InChI is InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t26-/m0/s1.
What are the key properties of 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 428.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46210742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).