(2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane

C13H19BrO — CID 46837951

IUPAC(2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)CBr)O1
InChIInChI=1S/C13H19BrO/c1-4-5-12-6-10(2)7-13(15-12)8-11(3)9-14/h4,8,12-13H,1-2,5-7,9H2,3H3/b11-8+/t12-,13-/m0/s1
InChIKeyHZMLPZUSXPJXJY-DPGNGVPNSA-N
MW271.20 g/mol
LogP4.01
Rot. Bonds4

About (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane

(2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane (PubChem CID 46837951) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane.

Molecular Properties

Compound Name(2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane
PubChem CID46837951
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name(2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)CBr)O1
InChIInChI=1S/C13H19BrO/c1-4-5-12-6-10(2)7-13(15-12)8-11(3)9-14/h4,8,12-13H,1-2,5-7,9H2,3H3/b11-8+/t12-,13-/m0/s1
InChIKeyHZMLPZUSXPJXJY-DPGNGVPNSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-2-(2-methylprop-1-enyl)-6-pentyloxane
CID 101500817
2-heptyl-3,6-dihydro-2H-pyran
CID 11805388
6-butyl-5-prop-2-enyl-3,6-dihydro-2H-pyran
CID 10877737
6-heptyl-3,6-dihydro-2H-pyran
CID 11030458
2-dec-9-enyl-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 101562362
2-[(Z)-hex-3-en-3-yl]oxane
CID 101682620
2-(5-bromopentyl)-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 101793275
(2r)-4-Methyl-2-pentyl-3,6-dihydro-2h-pyran
CID 124563322
(2S,6S)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
CID 134928355
(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
CID 134928636
(6R)-6-hexyl-3,6-dihydro-2H-pyran
CID 134971789
(6S)-6-hexyl-3,6-dihydro-2H-pyran
CID 134971947

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane?
The IUPAC name of (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane (CID 46837951) is (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane.
What is the SMILES notation for (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane?
The canonical SMILES for (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane is C=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)CBr)O1.
What is the InChIKey of (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane?
The InChIKey is HZMLPZUSXPJXJY-DPGNGVPNSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-5-12-6-10(2)7-13(15-12)8-11(3)9-14/h4,8,12-13H,1-2,5-7,9H2,3H3/b11-8+/t12-,13-/m0/s1.
What are the key properties of (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane?
(2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane has a molecular weight of 271.20 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane is sourced from PubChem (CID 46837951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).