(3E)-3-(3-bromopropoxy)hexa-1,3,5-triene

C9H13BrO — CID 142003901

IUPAC(3E)-3-(3-bromopropoxy)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OCCCBr
InChIInChI=1S/C9H13BrO/c1-3-6-9(4-2)11-8-5-7-10/h3-4,6H,1-2,5,7-8H2/b9-6+
InChIKeyFPHFBFCLWBFRRP-RMKNXTFCSA-N
MW217.11 g/mol
LogP3.04
Rot. Bonds6

About (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene

(3E)-3-(3-bromopropoxy)hexa-1,3,5-triene (PubChem CID 142003901) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(3-bromopropoxy)hexa-1,3,5-triene
PubChem CID142003901
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name(3E)-3-(3-bromopropoxy)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OCCCBr
InChIInChI=1S/C9H13BrO/c1-3-6-9(4-2)11-8-5-7-10/h3-4,6H,1-2,5,7-8H2/b9-6+
InChIKeyFPHFBFCLWBFRRP-RMKNXTFCSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene
CID 145107648
(3Z)-3-(2-bromoethoxy)-2,4-difluorohexa-1,3,5-triene
CID 145107665
6-(bromomethyl)-2H-pyran
CID 20160153
1-bromo-5-[(3Z)-penta-1,3-dien-3-yl]oxypentane
CID 58983776
(3Z)-3-(3-bromopropoxy)penta-1,3-diene
CID 58983829
2-Bromoethoxybenzene;yttrium
CID 60112654
1-Bromo-5-penta-1,3-dien-3-yloxypentane
CID 72480874
(1E,3Z)-1-bromo-4-ethoxyhexa-1,3,5-triene
CID 88601656
(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene
CID 89282757
(4E)-6-bromo-3-ethoxyhexa-1,2,4-triene
CID 117997758
2-(2-Bromoethoxy)buta-1,3-diene
CID 123425232
3-Prop-2-enoxyhexa-1,3,5-triene
CID 123865246

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene (CID 142003901) is (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene is C=C/C=C(\C=C)OCCCBr.
What is the InChIKey of (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene?
The InChIKey is FPHFBFCLWBFRRP-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H13BrO/c1-3-6-9(4-2)11-8-5-7-10/h3-4,6H,1-2,5,7-8H2/b9-6+.
What are the key properties of (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene?
(3E)-3-(3-bromopropoxy)hexa-1,3,5-triene has a molecular weight of 217.11 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-bromopropoxy)hexa-1,3,5-triene is sourced from PubChem (CID 142003901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).