(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol

C20H36O2 — CID 16681369

IUPAC(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol
SMILESCC(C)=CC[C@@H](O)[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C20H36O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,12,14,19-22H,6-7,9-11,13,15H2,1-5H3/b17-8+,18-14+/t19-,20+/m0/s1
InChIKeyNWGKNKMSGMFQKD-SSTYKLENSA-N
MW308.51 g/mol
LogP5.18
Rot. Bonds11

About (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol

(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol (PubChem CID 16681369) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol.

Molecular Properties

Compound Name(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol
PubChem CID16681369
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol
SMILESCC(C)=CC[C@@H](O)[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C20H36O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,12,14,19-22H,6-7,9-11,13,15H2,1-5H3/b17-8+,18-14+/t19-,20+/m0/s1
InChIKeyNWGKNKMSGMFQKD-SSTYKLENSA-N
XLogP5.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol?
The IUPAC name of (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol (CID 16681369) is (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol.
What is the SMILES notation for (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol?
The canonical SMILES for (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol is CC(C)=CC[C@@H](O)[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol?
The InChIKey is NWGKNKMSGMFQKD-SSTYKLENSA-N. The full InChI is InChI=1S/C20H36O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,12,14,19-22H,6-7,9-11,13,15H2,1-5H3/b17-8+,18-14+/t19-,20+/m0/s1.
What are the key properties of (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol?
(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol has a molecular weight of 308.51 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol is sourced from PubChem (CID 16681369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).