(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal

C20H38O — CID 162981831

IUPAC(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal
SMILESC/C(=C\C=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+/t18-,19-/m0/s1
InChIKeyRAFZYSUICBQABU-PFIWFTBQSA-N
MW294.52 g/mol
LogP6.57
Rot. Bonds13

About (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal

(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal (PubChem CID 162981831) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal.

Molecular Properties

Compound Name(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal
PubChem CID162981831
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal
SMILESC/C(=C\C=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+/t18-,19-/m0/s1
InChIKeyRAFZYSUICBQABU-PFIWFTBQSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal?
The IUPAC name of (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal (CID 162981831) is (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal.
What is the SMILES notation for (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal?
The canonical SMILES for (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal is C/C(=C\C=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal?
The InChIKey is RAFZYSUICBQABU-PFIWFTBQSA-N. The full InChI is InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+/t18-,19-/m0/s1.
What are the key properties of (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal?
(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal has a molecular weight of 294.52 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enal is sourced from PubChem (CID 162981831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).