(2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene

C12H22O2 — CID 13203877

IUPAC(2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene
SMILESC/C=C/C=C/COC(C)OCCCC
InChIInChI=1S/C12H22O2/c1-4-6-8-9-11-14-12(3)13-10-7-5-2/h4,6,8-9,12H,5,7,10-11H2,1-3H3/b6-4+,9-8+
InChIKeyZCYVABZFWDUIQB-ICNYKPIKSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds8

About (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene

(2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene (PubChem CID 13203877) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene
PubChem CID13203877
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene
SMILESC/C=C/C=C/COC(C)OCCCC
InChIInChI=1S/C12H22O2/c1-4-6-8-9-11-14-12(3)13-10-7-5-2/h4,6,8-9,12H,5,7,10-11H2,1-3H3/b6-4+,9-8+
InChIKeyZCYVABZFWDUIQB-ICNYKPIKSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene?
The IUPAC name of (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene (CID 13203877) is (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene.
What is the SMILES notation for (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene?
The canonical SMILES for (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene is C/C=C/C=C/COC(C)OCCCC.
What is the InChIKey of (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene?
The InChIKey is ZCYVABZFWDUIQB-ICNYKPIKSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-8-9-11-14-12(3)13-10-7-5-2/h4,6,8-9,12H,5,7,10-11H2,1-3H3/b6-4+,9-8+.
What are the key properties of (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene?
(2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene has a molecular weight of 198.31 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(1-butoxyethoxy)hexa-2,4-diene is sourced from PubChem (CID 13203877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).