diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate

C16H26O4 — CID 102310179

IUPACdiethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate
SMILESC=C=C[C@H](CCCCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-5-9-10-12-13(11-6-2)14(15(17)19-7-3)16(18)20-8-4/h11,13-14H,2,5,7-10,12H2,1,3-4H3/t13-/m1/s1
InChIKeyXRRZQVRXMKDTLV-CYBMUJFWSA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds10

About diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate

diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate (PubChem CID 102310179) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate
PubChem CID102310179
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate
SMILESC=C=C[C@H](CCCCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-5-9-10-12-13(11-6-2)14(15(17)19-7-3)16(18)20-8-4/h11,13-14H,2,5,7-10,12H2,1,3-4H3/t13-/m1/s1
InChIKeyXRRZQVRXMKDTLV-CYBMUJFWSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.27
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'}

Analyze diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl (1-methylbutyl)allylmalonate
CID 95451
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
Diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
diethyl 2-[(4S)-9-trimethylsilylnona-1,2-dien-8-yn-4-yl]propanedioate
CID 134947378
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
Ethyl 2-allylhexadecanoate
CID 14785825
Diethyl 2-oleylmalonate
CID 15319588
Diethyl 2-(undecylenyl)malonate
CID 19738367
Diethyl 2,2-di(pent-4-en-1-yl)malonate
CID 85826614
Diethyl 2-(3-hexylundecan-2-yl)propanedioate
CID 134850621
Diethyl 2-fluoro-2-hex-5-enylpropanedioate
CID 134500108

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate?
The IUPAC name of diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate (CID 102310179) is diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate is C=C=C[C@H](CCCCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate?
The InChIKey is XRRZQVRXMKDTLV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-9-10-12-13(11-6-2)14(15(17)19-7-3)16(18)20-8-4/h11,13-14H,2,5,7-10,12H2,1,3-4H3/t13-/m1/s1.
What are the key properties of diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate?
diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4S)-nona-1,2-dien-4-yl]propanedioate is sourced from PubChem (CID 102310179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).