(E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal

C15H28O — CID 11806337

IUPAC(E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C=O
InChIInChI=1S/C15H28O/c1-6-7-12(2)8-13(3)9-14(4)10-15(5)11-16/h10-14H,6-9H2,1-5H3/b15-10+/t12-,13-,14-/m0/s1
InChIKeyHRYWLSLFUYLTSR-GHJWDUABSA-N
MW224.39 g/mol
LogP4.62
Rot. Bonds8

About (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal

(E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal (PubChem CID 11806337) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal.

Molecular Properties

Compound Name(E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal
PubChem CID11806337
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C=O
InChIInChI=1S/C15H28O/c1-6-7-12(2)8-13(3)9-14(4)10-15(5)11-16/h10-14H,6-9H2,1-5H3/b15-10+/t12-,13-,14-/m0/s1
InChIKeyHRYWLSLFUYLTSR-GHJWDUABSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.62
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal?
The IUPAC name of (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal (CID 11806337) is (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal.
What is the SMILES notation for (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal?
The canonical SMILES for (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal is CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C=O.
What is the InChIKey of (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal?
The InChIKey is HRYWLSLFUYLTSR-GHJWDUABSA-N. The full InChI is InChI=1S/C15H28O/c1-6-7-12(2)8-13(3)9-14(4)10-15(5)11-16/h10-14H,6-9H2,1-5H3/b15-10+/t12-,13-,14-/m0/s1.
What are the key properties of (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal?
(E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal has a molecular weight of 224.39 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enal is sourced from PubChem (CID 11806337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).