(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane

C11H18O — CID 14805482

IUPAC(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane
SMILESC=C(C)/C=C/[C@@H]1C[C@@H](C)CCO1
InChIInChI=1S/C11H18O/c1-9(2)4-5-11-8-10(3)6-7-12-11/h4-5,10-11H,1,6-8H2,2-3H3/b5-4+/t10-,11+/m0/s1
InChIKeyWGYHJPVUEIFTRI-BXXZLRJFSA-N
MW166.26 g/mol
LogP2.93
Rot. Bonds2

About (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane

(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane (PubChem CID 14805482) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane.

Molecular Properties

Compound Name(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane
PubChem CID14805482
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane
SMILESC=C(C)/C=C/[C@@H]1C[C@@H](C)CCO1
InChIInChI=1S/C11H18O/c1-9(2)4-5-11-8-10(3)6-7-12-11/h4-5,10-11H,1,6-8H2,2-3H3/b5-4+/t10-,11+/m0/s1
InChIKeyWGYHJPVUEIFTRI-BXXZLRJFSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Rose oxide
CID 27866
Rose oxide, cis-(-)-
CID 1712087
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
2,6,9,10-Tetramethyl-1-oxaspiro(4.5)deca-3,6-diene
CID 116740
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
CID 20268659
Methyl piperitol
CID 12284330
Marmelo oxide B
CID 14379831
Marmelo oxide A
CID 14379832
Rose oxide, trans-(+)-
CID 1712086
4-Methyl-2-(3-methylbuta-1,3-dienyl)oxolane
CID 86247097
cis-Quinceoxepane
CID 131752305

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane?
The IUPAC name of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane (CID 14805482) is (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane.
What is the SMILES notation for (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane?
The canonical SMILES for (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane is C=C(C)/C=C/[C@@H]1C[C@@H](C)CCO1.
What is the InChIKey of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane?
The InChIKey is WGYHJPVUEIFTRI-BXXZLRJFSA-N. The full InChI is InChI=1S/C11H18O/c1-9(2)4-5-11-8-10(3)6-7-12-11/h4-5,10-11H,1,6-8H2,2-3H3/b5-4+/t10-,11+/m0/s1.
What are the key properties of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane?
(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane has a molecular weight of 166.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane is sourced from PubChem (CID 14805482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).