(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid

C30H50O4 — CID 24996187

IUPAC(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid
SMILESCCC12OC(C)(CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C30H50O4/c1-8-30-25(5)23(3)15-16-26(30)17-21-29(7,34-30)20-10-13-22(2)12-9-18-28(6,33)19-11-14-24(4)27(31)32/h13,15-16,24-25,33H,8-12,14,17-21H2,1-7H3,(H,31,32)/b22-13+
InChIKeyJPEHEIHIENXIBE-LPYMAVHISA-N
MW474.73 g/mol
LogP7.77
Rot. Bonds13

About (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid

(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid (PubChem CID 24996187) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid.

Molecular Properties

Compound Name(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid
PubChem CID24996187
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid
SMILESCCC12OC(C)(CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C30H50O4/c1-8-30-25(5)23(3)15-16-26(30)17-21-29(7,34-30)20-10-13-22(2)12-9-18-28(6,33)19-11-14-24(4)27(31)32/h13,15-16,24-25,33H,8-12,14,17-21H2,1-7H3,(H,31,32)/b22-13+
InChIKeyJPEHEIHIENXIBE-LPYMAVHISA-N
XLogP7.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.77
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 (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid?
The IUPAC name of (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid (CID 24996187) is (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid.
What is the SMILES notation for (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid?
The canonical SMILES for (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid is CCC12OC(C)(CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)O)CCC1=CC=C(C)C2C.
What is the InChIKey of (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid?
The InChIKey is JPEHEIHIENXIBE-LPYMAVHISA-N. The full InChI is InChI=1S/C30H50O4/c1-8-30-25(5)23(3)15-16-26(30)17-21-29(7,34-30)20-10-13-22(2)12-9-18-28(6,33)19-11-14-24(4)27(31)32/h13,15-16,24-25,33H,8-12,14,17-21H2,1-7H3,(H,31,32)/b22-13+.
What are the key properties of (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid?
(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid has a molecular weight of 474.73 g/mol, XLogP of 7.77, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid is sourced from PubChem (CID 24996187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).