diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate

C25H42O4 — CID 100968594

IUPACdiethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate
SMILESCCCCCCC#C/C=C(\CCCCCC)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H42O4/c1-6-10-12-14-15-16-18-20-22(19-17-13-11-7-2)21(5)23(24(26)28-8-3)25(27)29-9-4/h20-21,23H,6-15,17,19H2,1-5H3/b22-20+
InChIKeyAEUHGVBAUCKFCV-LSDHQDQOSA-N
MW406.61 g/mol
LogP6.24
Rot. Bonds15

About diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate

diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate (PubChem CID 100968594) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate
PubChem CID100968594
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Namediethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate
SMILESCCCCCCC#C/C=C(\CCCCCC)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H42O4/c1-6-10-12-14-15-16-18-20-22(19-17-13-11-7-2)21(5)23(24(26)28-8-3)25(27)29-9-4/h20-21,23H,6-15,17,19H2,1-5H3/b22-20+
InChIKeyAEUHGVBAUCKFCV-LSDHQDQOSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.24
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-2-methyl-4-[(13E)-octadeca-13,17-dien-9,11-diynyl]-5-oxooxolan-3-yl] acetate
CID 145954028
Diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
Diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
CID 10989981
Diethyl 2-oleylmalonate
CID 15319588
Diethyl 2-(undecylenyl)malonate
CID 19738367
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554
(E)-3,7-Dimethyl-6-octenyl 3,7-dimethyl-2,6-octadienoate
CID 56936011
Dihexadecylpropanedioic acid dioleate
CID 72941631
dimethyl 2-[(1R)-cyclohept-2-en-1-yl]propanedioate
CID 11064135
diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate
CID 11301651

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate (CID 100968594) is diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate is CCCCCCC#C/C=C(\CCCCCC)C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate?
The InChIKey is AEUHGVBAUCKFCV-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H42O4/c1-6-10-12-14-15-16-18-20-22(19-17-13-11-7-2)21(5)23(24(26)28-8-3)25(27)29-9-4/h20-21,23H,6-15,17,19H2,1-5H3/b22-20+.
What are the key properties of diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate?
diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate has a molecular weight of 406.61 g/mol, XLogP of 6.24, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-hexyldodec-3-en-5-yn-2-yl]propanedioate is sourced from PubChem (CID 100968594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).