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

C28H46O4 — CID 24995865

IUPAC(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid
SMILESCC1=CC=C2CCC(C)(CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)O)OC2C1C
InChIInChI=1S/C28H46O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h11,13-14,22-23,25,31H,7-10,12,15-19H2,1-6H3,(H,29,30)/b20-11+
InChIKeyWTAATEAWSCMTEE-RGVLZGJSSA-N
MW446.67 g/mol
LogP6.99
Rot. Bonds12

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

(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid (PubChem CID 24995865) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid.

Molecular Properties

Compound Name(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid
PubChem CID24995865
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid
SMILESCC1=CC=C2CCC(C)(CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)O)OC2C1C
InChIInChI=1S/C28H46O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h11,13-14,22-23,25,31H,7-10,12,15-19H2,1-6H3,(H,29,30)/b20-11+
InChIKeyWTAATEAWSCMTEE-RGVLZGJSSA-N
XLogP6.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 56.99
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)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid?
The IUPAC name of (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid (CID 24995865) is (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid.
What is the SMILES notation for (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid?
The canonical SMILES for (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid is CC1=CC=C2CCC(C)(CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)O)OC2C1C.
What is the InChIKey of (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid?
The InChIKey is WTAATEAWSCMTEE-RGVLZGJSSA-N. The full InChI is InChI=1S/C28H46O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h11,13-14,22-23,25,31H,7-10,12,15-19H2,1-6H3,(H,29,30)/b20-11+.
What are the key properties of (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid?
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid has a molecular weight of 446.67 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid is sourced from PubChem (CID 24995865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).