2-bromo-4-(methoxymethoxy)hepta-1,6-diene

C9H15BrO2 — CID 10331623

IUPAC2-bromo-4-(methoxymethoxy)hepta-1,6-diene
SMILESC=CCC(CC(=C)Br)OCOC
InChIInChI=1S/C9H15BrO2/c1-4-5-9(6-8(2)10)12-7-11-3/h4,9H,1-2,5-7H2,3H3
InChIKeyNNVHQGFXBJOCCI-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.85
Rot. Bonds7

About 2-bromo-4-(methoxymethoxy)hepta-1,6-diene

2-bromo-4-(methoxymethoxy)hepta-1,6-diene (PubChem CID 10331623) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-bromo-4-(methoxymethoxy)hepta-1,6-diene.

Molecular Properties

Compound Name2-bromo-4-(methoxymethoxy)hepta-1,6-diene
PubChem CID10331623
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name2-bromo-4-(methoxymethoxy)hepta-1,6-diene
SMILESC=CCC(CC(=C)Br)OCOC
InChIInChI=1S/C9H15BrO2/c1-4-5-9(6-8(2)10)12-7-11-3/h4,9H,1-2,5-7H2,3H3
InChIKeyNNVHQGFXBJOCCI-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-2,6-bis(methoxymethoxy)non-8-en-4-one
CID 56946981
4-(methoxymethoxy)non-1-ene
CID 14592865
(4R)-4-(methoxymethoxy)undec-1-ene
CID 102130866
(3R)-N,N-dibenzyl-3-(methoxymethoxy)hex-5-enamide
CID 50900870
[(2S)-2-(methoxymethoxy)pent-4-enyl]benzene
CID 101457567
2-(2-methoxyethoxymethoxy)pent-4-en-1-ol
CID 74389573
(2S)-2-(methoxymethoxy)hex-5-en-1-ol
CID 11506501
(4S,6R,8R,10R,12R,14R)-6,8,10,12,14-pentamethoxy-4-(methoxymethoxy)nonadec-1-ene
CID 46844562
[(2R)-2-(methoxymethoxy)pent-4-enyl] benzoate
CID 121004547
(2R,3S,4E,6R)-3,6-bis(methoxymethoxy)nona-4,8-diene-1,2-diol
CID 25260374
2-methoxypent-4-en-1-ol
CID 90985403
4,5-dimethoxypent-1-ene
CID 73040162

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(methoxymethoxy)hepta-1,6-diene?
The IUPAC name of 2-bromo-4-(methoxymethoxy)hepta-1,6-diene (CID 10331623) is 2-bromo-4-(methoxymethoxy)hepta-1,6-diene.
What is the SMILES notation for 2-bromo-4-(methoxymethoxy)hepta-1,6-diene?
The canonical SMILES for 2-bromo-4-(methoxymethoxy)hepta-1,6-diene is C=CCC(CC(=C)Br)OCOC.
What is the InChIKey of 2-bromo-4-(methoxymethoxy)hepta-1,6-diene?
The InChIKey is NNVHQGFXBJOCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-4-5-9(6-8(2)10)12-7-11-3/h4,9H,1-2,5-7H2,3H3.
What are the key properties of 2-bromo-4-(methoxymethoxy)hepta-1,6-diene?
2-bromo-4-(methoxymethoxy)hepta-1,6-diene has a molecular weight of 235.12 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(methoxymethoxy)hepta-1,6-diene is sourced from PubChem (CID 10331623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).