dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate

C17H26O4 — CID 11415174

IUPACdimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=C=CCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O4/c1-5-7-8-9-10-11-12-14-17(13-6-2,15(18)20-3)16(19)21-4/h6,10,12H,2,5,7-9,13-14H2,1,3-4H3
InChIKeyNCIOAURIDSXHSB-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.58
Rot. Bonds10

About dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate

dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate (PubChem CID 11415174) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate
PubChem CID11415174
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namedimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=C=CCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O4/c1-5-7-8-9-10-11-12-14-17(13-6-2,15(18)20-3)16(19)21-4/h6,10,12H,2,5,7-9,13-14H2,1,3-4H3
InChIKeyNCIOAURIDSXHSB-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate
CID 101219652
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
bis(dec-1-ene);nonadeca-9,10-diene
CID 91436837
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
N-prop-2-enoylnona-2,3-dienamide
CID 176543115
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
pentadeca-1,4,5-triene
CID 174394424
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
N,N'-diethyl-2-prop-2-enyl-2-undec-2-enylpropanediamide
CID 91206718
pentacosa-12,13-diene
CID 174365678
ethyl trideca-3,4-dienoate
CID 24976454
nona-2,3-dienylcarbamoyl prop-2-enoate
CID 141295889

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate (CID 11415174) is dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate is C=CCC(CC=C=CCCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate?
The InChIKey is NCIOAURIDSXHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-7-8-9-10-11-12-14-17(13-6-2,15(18)20-3)16(19)21-4/h6,10,12H,2,5,7-9,13-14H2,1,3-4H3.
What are the key properties of dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate?
dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11415174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).