dimethyl (2E,5E)-hepta-2,5-dienedioate

C9H12O4 — CID 23523209

IUPACdimethyl (2E,5E)-hepta-2,5-dienedioate
SMILESCOC(=O)/C=C/C/C=C/C(=O)OC
InChIInChI=1S/C9H12O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h4-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyYXEQEJGZRGLALK-YDFGWWAZSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds4

About dimethyl (2E,5E)-hepta-2,5-dienedioate

dimethyl (2E,5E)-hepta-2,5-dienedioate (PubChem CID 23523209) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is dimethyl (2E,5E)-hepta-2,5-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,5E)-hepta-2,5-dienedioate
PubChem CID23523209
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namedimethyl (2E,5E)-hepta-2,5-dienedioate
SMILESCOC(=O)/C=C/C/C=C/C(=O)OC
InChIInChI=1S/C9H12O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h4-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyYXEQEJGZRGLALK-YDFGWWAZSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062
CID 142476100
CID 142476100
methyl (2E,5E)-undeca-2,5,10-trienoate
CID 5362640
methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate
CID 23272486
CID 160615105
CID 160615105
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl (Z)-5-iodopent-2-enoate
CID 101257877
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate
CID 11448154
methyl 5,5-dimethoxypent-2-enoate
CID 71373953
methyl (E)-hept-2-enoate
CID 5368087

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,5E)-hepta-2,5-dienedioate?
The IUPAC name of dimethyl (2E,5E)-hepta-2,5-dienedioate (CID 23523209) is dimethyl (2E,5E)-hepta-2,5-dienedioate.
What is the SMILES notation for dimethyl (2E,5E)-hepta-2,5-dienedioate?
The canonical SMILES for dimethyl (2E,5E)-hepta-2,5-dienedioate is COC(=O)/C=C/C/C=C/C(=O)OC.
What is the InChIKey of dimethyl (2E,5E)-hepta-2,5-dienedioate?
The InChIKey is YXEQEJGZRGLALK-YDFGWWAZSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h4-7H,3H2,1-2H3/b6-4+,7-5+.
What are the key properties of dimethyl (2E,5E)-hepta-2,5-dienedioate?
dimethyl (2E,5E)-hepta-2,5-dienedioate has a molecular weight of 184.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,5E)-hepta-2,5-dienedioate is sourced from PubChem (CID 23523209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).