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

C12H20O — CID 14805471

IUPAC(2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane
SMILESC=C(C)/C=C/[C@H]1C[C@@H](C)CCCO1
InChIInChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6+/t11-,12-/m0/s1
InChIKeyRLBHQLPVVYXAQJ-KZQRZKTQSA-N
MW180.29 g/mol
LogP3.32
Rot. Bonds2

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

(2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane (PubChem CID 14805471) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane.

Molecular Properties

Compound Name(2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane
PubChem CID14805471
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane
SMILESC=C(C)/C=C/[C@H]1C[C@@H](C)CCCO1
InChIInChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6+/t11-,12-/m0/s1
InChIKeyRLBHQLPVVYXAQJ-KZQRZKTQSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
The IUPAC name of (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane (CID 14805471) is (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane.
What is the SMILES notation for (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
The canonical SMILES for (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane is C=C(C)/C=C/[C@H]1C[C@@H](C)CCCO1.
What is the InChIKey of (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
The InChIKey is RLBHQLPVVYXAQJ-KZQRZKTQSA-N. The full InChI is InChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6+/t11-,12-/m0/s1.
What are the key properties of (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
(2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane has a molecular weight of 180.29 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane is sourced from PubChem (CID 14805471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).