bis(2-methylidenehex-5-enyl) butanedioate

C18H26O4 — CID 88717652

IUPACbis(2-methylidenehex-5-enyl) butanedioate
SMILESC=CCCC(=C)COC(=O)CCC(=O)OCC(=C)CCC=C
InChIInChI=1S/C18H26O4/c1-5-7-9-15(3)13-21-17(19)11-12-18(20)22-14-16(4)10-8-6-2/h5-6H,1-4,7-14H2
InChIKeyQTDBDWIQSJTZRH-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.90
Rot. Bonds13

About bis(2-methylidenehex-5-enyl) butanedioate

bis(2-methylidenehex-5-enyl) butanedioate (PubChem CID 88717652) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is bis(2-methylidenehex-5-enyl) butanedioate.

Molecular Properties

Compound Namebis(2-methylidenehex-5-enyl) butanedioate
PubChem CID88717652
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namebis(2-methylidenehex-5-enyl) butanedioate
SMILESC=CCCC(=C)COC(=O)CCC(=O)OCC(=C)CCC=C
InChIInChI=1S/C18H26O4/c1-5-7-9-15(3)13-21-17(19)11-12-18(20)22-14-16(4)10-8-6-2/h5-6H,1-4,7-14H2
InChIKeyQTDBDWIQSJTZRH-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethyl pent-4-enoate
CID 175918381
aminomethyl pent-4-enoate
CID 123806014
[2-(methylamino)-2-oxoethyl] pent-4-enoate
CID 163471503
pent-4-enyl pent-4-enoate
CID 86018729
ethyl pent-4-enoate;dihydrochloride
CID 175912482
but-3-enyl hept-6-enoate
CID 86101121
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
ethyl hept-6-enoate
CID 560341
1,1,2,2,2-pentadeuterioethyl pent-4-enoate
CID 169445408
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
2-hydroxyethyl dec-9-enoate
CID 87084822
ethyl 3-but-3-enoxypropanoate
CID 43174166

Frequently Asked Questions

What is the IUPAC name of bis(2-methylidenehex-5-enyl) butanedioate?
The IUPAC name of bis(2-methylidenehex-5-enyl) butanedioate (CID 88717652) is bis(2-methylidenehex-5-enyl) butanedioate.
What is the SMILES notation for bis(2-methylidenehex-5-enyl) butanedioate?
The canonical SMILES for bis(2-methylidenehex-5-enyl) butanedioate is C=CCCC(=C)COC(=O)CCC(=O)OCC(=C)CCC=C.
What is the InChIKey of bis(2-methylidenehex-5-enyl) butanedioate?
The InChIKey is QTDBDWIQSJTZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-7-9-15(3)13-21-17(19)11-12-18(20)22-14-16(4)10-8-6-2/h5-6H,1-4,7-14H2.
What are the key properties of bis(2-methylidenehex-5-enyl) butanedioate?
bis(2-methylidenehex-5-enyl) butanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylidenehex-5-enyl) butanedioate is sourced from PubChem (CID 88717652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).