(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde

C9H8O3 — CID 166653083

IUPAC(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde
SMILESC=C/C=C(\C=O)C=C(C=O)C=O
InChIInChI=1S/C9H8O3/c1-2-3-8(5-10)4-9(6-11)7-12/h2-7H,1H2/b8-3-
InChIKeyCBMIFRLIPLAXSO-BAQGIRSFSA-N
MW164.16 g/mol
LogP0.62
Rot. Bonds5

About (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde

(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde (PubChem CID 166653083) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde.

Molecular Properties

Compound Name(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde
PubChem CID166653083
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde
SMILESC=C/C=C(\C=O)C=C(C=O)C=O
InChIInChI=1S/C9H8O3/c1-2-3-8(5-10)4-9(6-11)7-12/h2-7H,1H2/b8-3-
InChIKeyCBMIFRLIPLAXSO-BAQGIRSFSA-N
XLogP0.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-formylpenta-2,4-dienylidene]tungsten
CID 58256469
(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal
CID 142866167
methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 142138800
(2E,4Z)-4-ethenylhepta-2,4,6-trienal
CID 118145094
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
(3E)-3-fluoro-2-methylidenehexa-3,5-dienal
CID 142607987
(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal
CID 143612783
CID 89152245
CID 89152245
2-prop-2-enylidenepentanedial
CID 88740289
(2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal
CID 142866206
(2Z,4E,5Z)-2-fluoro-4-prop-2-enylideneocta-2,5,7-trienoic acid
CID 126761936
(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
CID 144992208

Frequently Asked Questions

What is the IUPAC name of (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde?
The IUPAC name of (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde (CID 166653083) is (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde.
What is the SMILES notation for (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde?
The canonical SMILES for (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde is C=C/C=C(\C=O)C=C(C=O)C=O.
What is the InChIKey of (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde?
The InChIKey is CBMIFRLIPLAXSO-BAQGIRSFSA-N. The full InChI is InChI=1S/C9H8O3/c1-2-3-8(5-10)4-9(6-11)7-12/h2-7H,1H2/b8-3-.
What are the key properties of (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde?
(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde has a molecular weight of 164.16 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde is sourced from PubChem (CID 166653083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).