(4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol

C20H28O — CID 71512321

IUPAC(4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol
SMILESC=CC[C@@H](O)/C(C)=C/[C@@H](C)CCC(=C)Cc1ccccc1
InChIInChI=1S/C20H28O/c1-5-9-20(21)18(4)14-16(2)12-13-17(3)15-19-10-7-6-8-11-19/h5-8,10-11,14,16,20-21H,1,3,9,12-13,15H2,2,4H3/b18-14+/t16-,20+/m0/s1
InChIKeyCZLPMTFBHMLOHX-WKMQTEFXSA-N
MW284.44 g/mol
LogP5.08
Rot. Bonds9

About (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol

(4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol (PubChem CID 71512321) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol.

Molecular Properties

Compound Name(4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol
PubChem CID71512321
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol
SMILESC=CC[C@@H](O)/C(C)=C/[C@@H](C)CCC(=C)Cc1ccccc1
InChIInChI=1S/C20H28O/c1-5-9-20(21)18(4)14-16(2)12-13-17(3)15-19-10-7-6-8-11-19/h5-8,10-11,14,16,20-21H,1,3,9,12-13,15H2,2,4H3/b18-14+/t16-,20+/m0/s1
InChIKeyCZLPMTFBHMLOHX-WKMQTEFXSA-N
XLogP5.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol?
The IUPAC name of (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol (CID 71512321) is (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol.
What is the SMILES notation for (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol?
The canonical SMILES for (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol is C=CC[C@@H](O)/C(C)=C/[C@@H](C)CCC(=C)Cc1ccccc1.
What is the InChIKey of (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol?
The InChIKey is CZLPMTFBHMLOHX-WKMQTEFXSA-N. The full InChI is InChI=1S/C20H28O/c1-5-9-20(21)18(4)14-16(2)12-13-17(3)15-19-10-7-6-8-11-19/h5-8,10-11,14,16,20-21H,1,3,9,12-13,15H2,2,4H3/b18-14+/t16-,20+/m0/s1.
What are the key properties of (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol?
(4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol has a molecular weight of 284.44 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,7S)-10-benzyl-5,7-dimethylundeca-1,5,10-trien-4-ol is sourced from PubChem (CID 71512321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).