dimethyl 3,4-dipropylhexa-2,4-dienedioate

C14H22O4 — CID 606910

IUPACdimethyl 3,4-dipropylhexa-2,4-dienedioate
SMILESCCCC(=CC(=O)OC)C(=CC(=O)OC)CCC
InChIInChI=1S/C14H22O4/c1-5-7-11(9-13(15)17-3)12(8-6-2)10-14(16)18-4/h9-10H,5-8H2,1-4H3
InChIKeySWODAJXNKKYDHO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds7

About dimethyl 3,4-dipropylhexa-2,4-dienedioate

dimethyl 3,4-dipropylhexa-2,4-dienedioate (PubChem CID 606910) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 3,4-dipropylhexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl 3,4-dipropylhexa-2,4-dienedioate
PubChem CID606910
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 3,4-dipropylhexa-2,4-dienedioate
SMILESCCCC(=CC(=O)OC)C(=CC(=O)OC)CCC
InChIInChI=1S/C14H22O4/c1-5-7-11(9-13(15)17-3)12(8-6-2)10-14(16)18-4/h9-10H,5-8H2,1-4H3
InChIKeySWODAJXNKKYDHO-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-dipropylhexa-2,4-dienedioate?
The IUPAC name of dimethyl 3,4-dipropylhexa-2,4-dienedioate (CID 606910) is dimethyl 3,4-dipropylhexa-2,4-dienedioate.
What is the SMILES notation for dimethyl 3,4-dipropylhexa-2,4-dienedioate?
The canonical SMILES for dimethyl 3,4-dipropylhexa-2,4-dienedioate is CCCC(=CC(=O)OC)C(=CC(=O)OC)CCC.
What is the InChIKey of dimethyl 3,4-dipropylhexa-2,4-dienedioate?
The InChIKey is SWODAJXNKKYDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-7-11(9-13(15)17-3)12(8-6-2)10-14(16)18-4/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 3,4-dipropylhexa-2,4-dienedioate?
dimethyl 3,4-dipropylhexa-2,4-dienedioate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-dipropylhexa-2,4-dienedioate is sourced from PubChem (CID 606910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).