(9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane

C35H70O — CID 163193120

IUPAC(9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane
SMILESCCCCCCCCCCCCC/C(C)=C/COCCCCCCCC[C@H](C)C[C@H](C)CCC(C)C
InChIInChI=1S/C35H70O/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)28-30-36-29-23-20-17-16-19-22-25-34(5)31-35(6)27-26-32(2)3/h28,32,34-35H,7-27,29-31H2,1-6H3/b33-28+/t34-,35+/m0/s1
InChIKeyJDRBSYXWWIUQCB-LBZBDTJGSA-N
MW506.94 g/mol
LogP12.48
Rot. Bonds28

About (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane

(9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane (PubChem CID 163193120) has the molecular formula C35H70O and a molecular weight of 506.94 g/mol. Its IUPAC name is (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane.

Molecular Properties

Compound Name(9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane
PubChem CID163193120
Molecular FormulaC35H70O
Molecular Weight506.94 g/mol
Exact Mass506.54
IUPAC Name(9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane
SMILESCCCCCCCCCCCCC/C(C)=C/COCCCCCCCC[C@H](C)C[C@H](C)CCC(C)C
InChIInChI=1S/C35H70O/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)28-30-36-29-23-20-17-16-19-22-25-34(5)31-35(6)27-26-32(2)3/h28,32,34-35H,7-27,29-31H2,1-6H3/b33-28+/t34-,35+/m0/s1
InChIKeyJDRBSYXWWIUQCB-LBZBDTJGSA-N
XLogP12.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane?
The IUPAC name of (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane (CID 163193120) is (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane.
What is the SMILES notation for (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane?
The canonical SMILES for (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane is CCCCCCCCCCCCC/C(C)=C/COCCCCCCCC[C@H](C)C[C@H](C)CCC(C)C.
What is the InChIKey of (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane?
The InChIKey is JDRBSYXWWIUQCB-LBZBDTJGSA-N. The full InChI is InChI=1S/C35H70O/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)28-30-36-29-23-20-17-16-19-22-25-34(5)31-35(6)27-26-32(2)3/h28,32,34-35H,7-27,29-31H2,1-6H3/b33-28+/t34-,35+/m0/s1.
What are the key properties of (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane?
(9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane has a molecular weight of 506.94 g/mol, XLogP of 12.48, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-9,11,14-trimethyl-1-[(E)-3-methylhexadec-2-enoxy]pentadecane is sourced from PubChem (CID 163193120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).