(5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene

C9H15BrO2 — CID 10263456

IUPAC(5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene
SMILESC=C(Br)CC(/C=C/C)OCOC
InChIInChI=1S/C9H15BrO2/c1-4-5-9(6-8(2)10)12-7-11-3/h4-5,9H,2,6-7H2,1,3H3/b5-4+
InChIKeyKGFXOIRJEDXNOD-SNAWJCMRSA-N
MW235.12 g/mol
LogP2.85
Rot. Bonds6

About (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene

(5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene (PubChem CID 10263456) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene.

Molecular Properties

Compound Name(5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene
PubChem CID10263456
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name(5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene
SMILESC=C(Br)CC(/C=C/C)OCOC
InChIInChI=1S/C9H15BrO2/c1-4-5-9(6-8(2)10)12-7-11-3/h4-5,9H,2,6-7H2,1,3H3/b5-4+
InChIKeyKGFXOIRJEDXNOD-SNAWJCMRSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

(5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene
CID 134936737
(E)-2-(2-bromo-1-ethoxyethoxy)hept-3-ene
CID 134986080
(E)-2-bromo-1-(methoxymethoxy)hex-2-ene
CID 139030409
(E)-2-bromo-1-(methoxymethoxy)hept-2-ene
CID 139030429
1-Bromo-3-(1-ethoxyethoxy)cyclopentene
CID 22749313
5-Bromo-6-(methoxymethoxy)-5-methylcyclohexa-1,3-diene
CID 141243473
(E)-6-bromo-1,1-dimethoxyhex-2-ene
CID 146574517
(Z)-6-bromo-1,1-dimethoxyhex-2-ene
CID 146574531
2-Bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
CID 168727314
6-Bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene
CID 172746970
5-Bromo-6-(methoxymethoxy)cyclohexa-1,3-diene
CID 173212775
lithium (5E)-4-(methoxymethoxy)hepta-1,5-diene
CID 10034908

Frequently Asked Questions

What is the IUPAC name of (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene?
The IUPAC name of (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene (CID 10263456) is (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene.
What is the SMILES notation for (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene?
The canonical SMILES for (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene is C=C(Br)CC(/C=C/C)OCOC.
What is the InChIKey of (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene?
The InChIKey is KGFXOIRJEDXNOD-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-4-5-9(6-8(2)10)12-7-11-3/h4-5,9H,2,6-7H2,1,3H3/b5-4+.
What are the key properties of (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene?
(5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene has a molecular weight of 235.12 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene is sourced from PubChem (CID 10263456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).