(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid

C30H48O3 — CID 59271332

IUPAC(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
SMILESCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C30H48O3/c1-8-30-26(6)24(4)17-18-27(30)19-21-29(7,33-30)20-11-15-23(3)13-9-12-22(2)14-10-16-25(5)28(31)32/h14-15,17-18,25-26H,8-13,16,19-21H2,1-7H3,(H,31,32)/b22-14+,23-15+
InChIKeyOOCFLTYIXTWXEY-HOFJZWJUSA-N
MW456.71 g/mol
LogP8.57
Rot. Bonds12

About (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid

(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid (PubChem CID 59271332) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid.

Molecular Properties

Compound Name(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
PubChem CID59271332
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
SMILESCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C30H48O3/c1-8-30-26(6)24(4)17-18-27(30)19-21-29(7,33-30)20-11-15-23(3)13-9-12-22(2)14-10-16-25(5)28(31)32/h14-15,17-18,25-26H,8-13,16,19-21H2,1-7H3,(H,31,32)/b22-14+,23-15+
InChIKeyOOCFLTYIXTWXEY-HOFJZWJUSA-N
XLogP8.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
The IUPAC name of (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid (CID 59271332) is (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid.
What is the SMILES notation for (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
The canonical SMILES for (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid is CCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC=C(C)C2C.
What is the InChIKey of (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
The InChIKey is OOCFLTYIXTWXEY-HOFJZWJUSA-N. The full InChI is InChI=1S/C30H48O3/c1-8-30-26(6)24(4)17-18-27(30)19-21-29(7,33-30)20-11-15-23(3)13-9-12-22(2)14-10-16-25(5)28(31)32/h14-15,17-18,25-26H,8-13,16,19-21H2,1-7H3,(H,31,32)/b22-14+,23-15+.
What are the key properties of (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid has a molecular weight of 456.71 g/mol, XLogP of 8.57, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid is sourced from PubChem (CID 59271332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).