(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one

C29H48O3 — CID 122634730

IUPAC(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one
SMILESCC(=O)C(C)CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2O1
InChIInChI=1S/C29H48O3/c1-21(11-8-17-28(6,31)18-10-13-23(3)25(5)30)12-9-19-29(7)20-16-26-15-14-22(2)24(4)27(26)32-29/h12,14-15,23-24,27,31H,8-11,13,16-20H2,1-7H3/b21-12+
InChIKeyHRDMKZYUTPXYSS-CIAFOILYSA-N
MW444.70 g/mol
LogP7.49
Rot. Bonds12

About (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one

(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one (PubChem CID 122634730) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one.

Molecular Properties

Compound Name(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one
PubChem CID122634730
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one
SMILESCC(=O)C(C)CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2O1
InChIInChI=1S/C29H48O3/c1-21(11-8-17-28(6,31)18-10-13-23(3)25(5)30)12-9-19-29(7)20-16-26-15-14-22(2)24(4)27(26)32-29/h12,14-15,23-24,27,31H,8-11,13,16-20H2,1-7H3/b21-12+
InChIKeyHRDMKZYUTPXYSS-CIAFOILYSA-N
XLogP7.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.49
H-Bond Donors ≤ 51
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)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one?
The IUPAC name of (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one (CID 122634730) is (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one.
What is the SMILES notation for (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one?
The canonical SMILES for (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one is CC(=O)C(C)CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2O1.
What is the InChIKey of (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one?
The InChIKey is HRDMKZYUTPXYSS-CIAFOILYSA-N. The full InChI is InChI=1S/C29H48O3/c1-21(11-8-17-28(6,31)18-10-13-23(3)25(5)30)12-9-19-29(7)20-16-26-15-14-22(2)24(4)27(26)32-29/h12,14-15,23-24,27,31H,8-11,13,16-20H2,1-7H3/b21-12+.
What are the key properties of (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one?
(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one has a molecular weight of 444.70 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one is sourced from PubChem (CID 122634730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).