(2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal

C18H22O2 — CID 145266493

IUPAC(2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal
SMILESC=C/C(C=O)=C(\C=C)C(=O)C(/C=C\C=C/C)=C(/C)CC
InChIInChI=1S/C18H22O2/c1-6-10-11-12-17(14(5)7-2)18(20)16(9-4)15(8-3)13-19/h6,8-13H,3-4,7H2,1-2,5H3/b10-6-,12-11-,16-15-,17-14-
InChIKeyZGAGKZLVMVMIOW-CPROSWCMSA-N
MW270.37 g/mol
LogP4.28
Rot. Bonds8

About (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal

(2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal (PubChem CID 145266493) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal.

Molecular Properties

Compound Name(2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal
PubChem CID145266493
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal
SMILESC=C/C(C=O)=C(\C=C)C(=O)C(/C=C\C=C/C)=C(/C)CC
InChIInChI=1S/C18H22O2/c1-6-10-11-12-17(14(5)7-2)18(20)16(9-4)15(8-3)13-19/h6,8-13H,3-4,7H2,1-2,5H3/b10-6-,12-11-,16-15-,17-14-
InChIKeyZGAGKZLVMVMIOW-CPROSWCMSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 167149751
octa-1,4,6-trien-3-one
CID 85299948
ethene;(3E)-3-ethenyl-2,4-dimethylhexa-1,3-diene
CID 163367523
(3E,5E,6Z,8Z)-3,5-di(ethylidene)deca-1,6,8-trien-4-one
CID 135157772
(3E,5E)-2-oxohepta-3,5-dienal
CID 89374999
ethane;(2Z)-2-ethenyl-3-formyl-N,N-dimethylpenta-2,4-dienamide
CID 145145481
ethane;(5Z,7Z)-4-methylidenenona-5,7-dien-3-one
CID 177053569
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(2Z)-N-(chloromethyl)-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide
CID 153331395
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
CID 144596817

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal?
The IUPAC name of (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal (CID 145266493) is (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal.
What is the SMILES notation for (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal?
The canonical SMILES for (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal is C=C/C(C=O)=C(\C=C)C(=O)C(/C=C\C=C/C)=C(/C)CC.
What is the InChIKey of (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal?
The InChIKey is ZGAGKZLVMVMIOW-CPROSWCMSA-N. The full InChI is InChI=1S/C18H22O2/c1-6-10-11-12-17(14(5)7-2)18(20)16(9-4)15(8-3)13-19/h6,8-13H,3-4,7H2,1-2,5H3/b10-6-,12-11-,16-15-,17-14-.
What are the key properties of (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal?
(2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal has a molecular weight of 270.37 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal is sourced from PubChem (CID 145266493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).