ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate

C17H28O5 — CID 175558030

IUPACethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(=O)CC.CCCCCC(=O)OCC
InChIInChI=1S/C9H12O3.C8H16O2/c1-3-5-6-7-9(11)12-8(10)4-2;1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3;3-7H2,1-2H3/b5-3+,7-6+;
InChIKeyZUMDTHVCCAFBJO-WJXKTOMQSA-N
MW312.41 g/mol
LogP3.73
Rot. Bonds8

About ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate

ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 175558030) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate
PubChem CID175558030
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(=O)CC.CCCCCC(=O)OCC
InChIInChI=1S/C9H12O3.C8H16O2/c1-3-5-6-7-9(11)12-8(10)4-2;1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3;3-7H2,1-2H3/b5-3+,7-6+;
InChIKeyZUMDTHVCCAFBJO-WJXKTOMQSA-N
XLogP3.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate
CID 162976184
ethyl hexanoate;mercury
CID 174624991
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;titanium
CID 87406037
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;rhodium
CID 87383837

Frequently Asked Questions

What is the IUPAC name of ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate (CID 175558030) is ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(=O)CC.CCCCCC(=O)OCC.
What is the InChIKey of ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is ZUMDTHVCCAFBJO-WJXKTOMQSA-N. The full InChI is InChI=1S/C9H12O3.C8H16O2/c1-3-5-6-7-9(11)12-8(10)4-2;1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3;3-7H2,1-2H3/b5-3+,7-6+;.
What are the key properties of ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate?
ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 312.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 175558030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).