acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol

C10H16O4 — CID 158678066

IUPACacetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol
SMILESC/C=C/C=C/CO.CC(=O)OC(C)=O
InChIInChI=1S/C6H10O.C4H6O3/c1-2-3-4-5-6-7;1-3(5)7-4(2)6/h2-5,7H,6H2,1H3;1-2H3/b3-2+,5-4+;
InChIKeyIETSBTWXYXTZHE-STWYSWDKSA-N
MW200.23 g/mol
LogP1.21
Rot. Bonds2

About acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol

acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol (PubChem CID 158678066) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol.

Molecular Properties

Compound Nameacetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol
PubChem CID158678066
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameacetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol
SMILESC/C=C/C=C/CO.CC(=O)OC(C)=O
InChIInChI=1S/C6H10O.C4H6O3/c1-2-3-4-5-6-7;1-3(5)7-4(2)6/h2-5,7H,6H2,1H3;1-2H3/b3-2+,5-4+;
InChIKeyIETSBTWXYXTZHE-STWYSWDKSA-N
XLogP1.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(2E,4E)-hexa-2,4-diene-1,6-diol
CID 6440316
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
acetyl acetate;1,2-dichloroethane
CID 161071038
butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol
CID 174545370
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol?
The IUPAC name of acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol (CID 158678066) is acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol.
What is the SMILES notation for acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol?
The canonical SMILES for acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol is C/C=C/C=C/CO.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol?
The InChIKey is IETSBTWXYXTZHE-STWYSWDKSA-N. The full InChI is InChI=1S/C6H10O.C4H6O3/c1-2-3-4-5-6-7;1-3(5)7-4(2)6/h2-5,7H,6H2,1H3;1-2H3/b3-2+,5-4+;.
What are the key properties of acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol?
acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol has a molecular weight of 200.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol is sourced from PubChem (CID 158678066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).