4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol

C26H36O4 — CID 163496390

IUPAC4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol
SMILESCCCCc1cc2c(cc1O)OC(C)(C(CCC)c1ccc(O)cc1O)CC2(C)C
InChIInChI=1S/C26H36O4/c1-6-8-10-17-13-21-24(15-22(17)28)30-26(5,16-25(21,3)4)20(9-7-2)19-12-11-18(27)14-23(19)29/h11-15,20,27-29H,6-10,16H2,1-5H3
InChIKeyCRBRQQOWPPWDTL-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.55
Rot. Bonds7

About 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol

4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol (PubChem CID 163496390) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol
PubChem CID163496390
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol
SMILESCCCCc1cc2c(cc1O)OC(C)(C(CCC)c1ccc(O)cc1O)CC2(C)C
InChIInChI=1S/C26H36O4/c1-6-8-10-17-13-21-24(15-22(17)28)30-26(5,16-25(21,3)4)20(9-7-2)19-12-11-18(27)14-23(19)29/h11-15,20,27-29H,6-10,16H2,1-5H3
InChIKeyCRBRQQOWPPWDTL-UHFFFAOYSA-N
XLogP6.55
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol (CID 163496390) is 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol is CCCCc1cc2c(cc1O)OC(C)(C(CCC)c1ccc(O)cc1O)CC2(C)C.
What is the InChIKey of 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol?
The InChIKey is CRBRQQOWPPWDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-6-8-10-17-13-21-24(15-22(17)28)30-26(5,16-25(21,3)4)20(9-7-2)19-12-11-18(27)14-23(19)29/h11-15,20,27-29H,6-10,16H2,1-5H3.
What are the key properties of 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol?
4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol has a molecular weight of 412.57 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-butyl-7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)butyl]benzene-1,3-diol is sourced from PubChem (CID 163496390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).