(E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol

C31H54O3 — CID 146501240

IUPAC(E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol
SMILESCOc1c(C)c(C)c(OC)c([C@H](O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1C
InChIInChI=1S/C31H54O3/c1-21(2)14-11-15-22(3)16-12-17-23(4)18-13-19-24(5)20-28(32)29-27(8)30(33-9)25(6)26(7)31(29)34-10/h20-23,28,32H,11-19H2,1-10H3/b24-20+/t22-,23-,28-/m1/s1
InChIKeyQCYDLEWGWAXFKN-BMUMOGJKSA-N
MW474.77 g/mol
LogP9.05
Rot. Bonds16

About (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol

(E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol (PubChem CID 146501240) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol.

Molecular Properties

Compound Name(E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol
PubChem CID146501240
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol
SMILESCOc1c(C)c(C)c(OC)c([C@H](O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1C
InChIInChI=1S/C31H54O3/c1-21(2)14-11-15-22(3)16-12-17-23(4)18-13-19-24(5)20-28(32)29-27(8)30(33-9)25(6)26(7)31(29)34-10/h20-23,28,32H,11-19H2,1-10H3/b24-20+/t22-,23-,28-/m1/s1
InChIKeyQCYDLEWGWAXFKN-BMUMOGJKSA-N
XLogP9.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol
CID 158730272
(E,20R,24R)-2,6,10,16,20,24,28-heptamethylnonacos-15-en-14-ol
CID 174796441
(E,7R,11R)-1-amino-3,7,11,15-tetramethylhexadec-2-en-1-ol
CID 174240836
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
CID 160640482
CID 160640482
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enal
CID 14035235
(7R,11R)-3,7,11,15-tetramethylhexadec-2-enal
CID 54256190
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
(E)-2,6,10,14-tetramethylpentadec-1-ene-1-thiol
CID 25254401
(E)-2,6,10-trimethylundec-1-ene-1-thiol
CID 25254254
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967

Frequently Asked Questions

What is the IUPAC name of (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol?
The IUPAC name of (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol (CID 146501240) is (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol.
What is the SMILES notation for (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol?
The canonical SMILES for (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol is COc1c(C)c(C)c(OC)c([C@H](O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1C.
What is the InChIKey of (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol?
The InChIKey is QCYDLEWGWAXFKN-BMUMOGJKSA-N. The full InChI is InChI=1S/C31H54O3/c1-21(2)14-11-15-22(3)16-12-17-23(4)18-13-19-24(5)20-28(32)29-27(8)30(33-9)25(6)26(7)31(29)34-10/h20-23,28,32H,11-19H2,1-10H3/b24-20+/t22-,23-,28-/m1/s1.
What are the key properties of (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol?
(E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol has a molecular weight of 474.77 g/mol, XLogP of 9.05, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol is sourced from PubChem (CID 146501240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).