(2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene

C15H24Br2O2 — CID 142115565

IUPAC(2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene
SMILESCCOC(OCC)C(/C=C\C(Br)=C(\C)CC)=C(/C)Br
InChIInChI=1S/C15H24Br2O2/c1-6-11(4)14(17)10-9-13(12(5)16)15(18-7-2)19-8-3/h9-10,15H,6-8H2,1-5H3/b10-9-,13-12-,14-11+
InChIKeyBVTDVCLODNTBHL-HTLKQPTISA-N
MW396.16 g/mol
LogP5.69
Rot. Bonds8

About (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene

(2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene (PubChem CID 142115565) has the molecular formula C15H24Br2O2 and a molecular weight of 396.16 g/mol. Its IUPAC name is (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene.

Molecular Properties

Compound Name(2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene
PubChem CID142115565
Molecular FormulaC15H24Br2O2
Molecular Weight396.16 g/mol
Exact Mass394.01
IUPAC Name(2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene
SMILESCCOC(OCC)C(/C=C\C(Br)=C(\C)CC)=C(/C)Br
InChIInChI=1S/C15H24Br2O2/c1-6-11(4)14(17)10-9-13(12(5)16)15(18-7-2)19-8-3/h9-10,15H,6-8H2,1-5H3/b10-9-,13-12-,14-11+
InChIKeyBVTDVCLODNTBHL-HTLKQPTISA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.16
LogP ≤ 55.69
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 159597367
3-[ethoxy(methoxy)methyl]hexa-2,4-diene
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1,1-diethoxy-4-methylidenehexan-2-one
CID 79495159
5,5-diethoxy-4-methylpent-3-en-1-yne
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(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
CID 143046448
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CID 40607073
3-chloro-1,1-diethoxypropan-2-one
CID 10921139
1-bromo-1-ethoxybut-2-ene
CID 57041040
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CID 157171896

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene?
The IUPAC name of (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene (CID 142115565) is (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene.
What is the SMILES notation for (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene?
The canonical SMILES for (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene is CCOC(OCC)C(/C=C\C(Br)=C(\C)CC)=C(/C)Br.
What is the InChIKey of (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene?
The InChIKey is BVTDVCLODNTBHL-HTLKQPTISA-N. The full InChI is InChI=1S/C15H24Br2O2/c1-6-11(4)14(17)10-9-13(12(5)16)15(18-7-2)19-8-3/h9-10,15H,6-8H2,1-5H3/b10-9-,13-12-,14-11+.
What are the key properties of (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene?
(2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene has a molecular weight of 396.16 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene is sourced from PubChem (CID 142115565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).