(3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal

C16H28O — CID 11736512

IUPAC(3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal
SMILESCC(C)=CCC/C(C)=C/C[C@@H](C)[C@@H](C)CC=O
InChIInChI=1S/C16H28O/c1-13(2)7-6-8-14(3)9-10-15(4)16(5)11-12-17/h7,9,12,15-16H,6,8,10-11H2,1-5H3/b14-9+/t15-,16+/m1/s1
InChIKeyNEXRYLFKZCYFFB-MMJTVPDGSA-N
MW236.40 g/mol
LogP4.93
Rot. Bonds8

About (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal

(3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal (PubChem CID 11736512) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal.

Molecular Properties

Compound Name(3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal
PubChem CID11736512
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal
SMILESCC(C)=CCC/C(C)=C/C[C@@H](C)[C@@H](C)CC=O
InChIInChI=1S/C16H28O/c1-13(2)7-6-8-14(3)9-10-15(4)16(5)11-12-17/h7,9,12,15-16H,6,8,10-11H2,1-5H3/b14-9+/t15-,16+/m1/s1
InChIKeyNEXRYLFKZCYFFB-MMJTVPDGSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal?
The IUPAC name of (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal (CID 11736512) is (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal.
What is the SMILES notation for (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal?
The canonical SMILES for (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal is CC(C)=CCC/C(C)=C/C[C@@H](C)[C@@H](C)CC=O.
What is the InChIKey of (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal?
The InChIKey is NEXRYLFKZCYFFB-MMJTVPDGSA-N. The full InChI is InChI=1S/C16H28O/c1-13(2)7-6-8-14(3)9-10-15(4)16(5)11-12-17/h7,9,12,15-16H,6,8,10-11H2,1-5H3/b14-9+/t15-,16+/m1/s1.
What are the key properties of (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal?
(3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal has a molecular weight of 236.40 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal is sourced from PubChem (CID 11736512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).