(10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol

C29H50O3 — CID 89256402

IUPAC(10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol
SMILESC=C(O)C(C)CCCC(C)(O)CC/C=C(\C)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C29H50O3/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/h11,14-15,22-24,26-27,30-31H,5,8-10,12-13,16-20H2,1-4,6-7H3/b21-11+
InChIKeyCIFXZKMUHFMOEJ-SRZZPIQSSA-N
MW446.72 g/mol
LogP7.91
Rot. Bonds12

About (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol

(10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol (PubChem CID 89256402) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol.

Molecular Properties

Compound Name(10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol
PubChem CID89256402
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol
SMILESC=C(O)C(C)CCCC(C)(O)CC/C=C(\C)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C29H50O3/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/h11,14-15,22-24,26-27,30-31H,5,8-10,12-13,16-20H2,1-4,6-7H3/b21-11+
InChIKeyCIFXZKMUHFMOEJ-SRZZPIQSSA-N
XLogP7.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol?
The IUPAC name of (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol (CID 89256402) is (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol.
What is the SMILES notation for (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol?
The canonical SMILES for (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol is C=C(O)C(C)CCCC(C)(O)CC/C=C(\C)CCCC1(C)CCC2C=CC(C)C(C)C2O1.
What is the InChIKey of (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol?
The InChIKey is CIFXZKMUHFMOEJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C29H50O3/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/h11,14-15,22-24,26-27,30-31H,5,8-10,12-13,16-20H2,1-4,6-7H3/b21-11+.
What are the key properties of (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol?
(10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol has a molecular weight of 446.72 g/mol, XLogP of 7.91, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,10-diene-2,7-diol is sourced from PubChem (CID 89256402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).