(1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane

C16H28O2 — CID 134900768

IUPAC(1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCO/C=C/C(C)=C/O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H28O2/c1-12(2)15-7-6-13(3)10-16(15)18-11-14(4)8-9-17-5/h8-9,11-13,15-16H,6-7,10H2,1-5H3/b9-8+,14-11+/t13-,15+,16-/m1/s1
InChIKeyVDEUZRWKGUAMNY-NMKJCNAMSA-N
MW252.40 g/mol
LogP4.53
Rot. Bonds5

About (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 134900768) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID134900768
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCO/C=C/C(C)=C/O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H28O2/c1-12(2)15-7-6-13(3)10-16(15)18-11-14(4)8-9-17-5/h8-9,11-13,15-16H,6-7,10H2,1-5H3/b9-8+,14-11+/t13-,15+,16-/m1/s1
InChIKeyVDEUZRWKGUAMNY-NMKJCNAMSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane (CID 134900768) is (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane is CO/C=C/C(C)=C/O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is VDEUZRWKGUAMNY-NMKJCNAMSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)15-7-6-13(3)10-16(15)18-11-14(4)8-9-17-5/h8-9,11-13,15-16H,6-7,10H2,1-5H3/b9-8+,14-11+/t13-,15+,16-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 252.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 134900768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).