(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid

C25H36O4 — CID 53481454

IUPAC(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)CCC(=O)O
InChIInChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1
InChIKeyQRIWRFHSVDRBRJ-LNRRRGPJSA-N
MW400.56 g/mol
LogP6.41
Rot. Bonds9

About (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid

(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid (PubChem CID 53481454) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid.

Molecular Properties

Compound Name(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
PubChem CID53481454
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)CCC(=O)O
InChIInChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1
InChIKeyQRIWRFHSVDRBRJ-LNRRRGPJSA-N
XLogP6.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid?
The IUPAC name of (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid (CID 53481454) is (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid.
What is the SMILES notation for (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid?
The canonical SMILES for (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid is C/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)CCC(=O)O.
What is the InChIKey of (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid?
The InChIKey is QRIWRFHSVDRBRJ-LNRRRGPJSA-N. The full InChI is InChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1.
What are the key properties of (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid?
(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid has a molecular weight of 400.56 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid is sourced from PubChem (CID 53481454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).