(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid

C28H48O3 — CID 59271352

IUPAC(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
SMILESC/C(=C\CCC(C)C(=O)O)CCCC(C)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C28H48O3/c1-20(12-8-14-23(4)27(29)30)10-7-11-21(2)13-9-18-28(6)19-17-25-16-15-22(3)24(5)26(25)31-28/h12,15-16,21-26H,7-11,13-14,17-19H2,1-6H3,(H,29,30)/b20-12+
InChIKeyZYBCRWHQVFQEHG-UDWIEESQSA-N
MW432.69 g/mol
LogP7.81
Rot. Bonds12

About (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid

(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid (PubChem CID 59271352) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid.

Molecular Properties

Compound Name(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
PubChem CID59271352
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
SMILESC/C(=C\CCC(C)C(=O)O)CCCC(C)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C28H48O3/c1-20(12-8-14-23(4)27(29)30)10-7-11-21(2)13-9-18-28(6)19-17-25-16-15-22(3)24(5)26(25)31-28/h12,15-16,21-26H,7-11,13-14,17-19H2,1-6H3,(H,29,30)/b20-12+
InChIKeyZYBCRWHQVFQEHG-UDWIEESQSA-N
XLogP7.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.81
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 (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid?
The IUPAC name of (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid (CID 59271352) is (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid.
What is the SMILES notation for (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid?
The canonical SMILES for (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid is C/C(=C\CCC(C)C(=O)O)CCCC(C)CCCC1(C)CCC2C=CC(C)C(C)C2O1.
What is the InChIKey of (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid?
The InChIKey is ZYBCRWHQVFQEHG-UDWIEESQSA-N. The full InChI is InChI=1S/C28H48O3/c1-20(12-8-14-23(4)27(29)30)10-7-11-21(2)13-9-18-28(6)19-17-25-16-15-22(3)24(5)26(25)31-28/h12,15-16,21-26H,7-11,13-14,17-19H2,1-6H3,(H,29,30)/b20-12+.
What are the key properties of (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid?
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid has a molecular weight of 432.69 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid is sourced from PubChem (CID 59271352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).