diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate

C18H28O4 — CID 102185388

IUPACdiethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-7-12-18(15(19)21-8-2,16(20)22-9-3)14-11-10-13-17(4,5)6/h7H,1,8-9,12-14H2,2-6H3
InChIKeyBCYAGWXJTRKTOH-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds7

About diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate

diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate (PubChem CID 102185388) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
PubChem CID102185388
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-7-12-18(15(19)21-8-2,16(20)22-9-3)14-11-10-13-17(4,5)6/h7H,1,8-9,12-14H2,2-6H3
InChIKeyBCYAGWXJTRKTOH-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185390
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422254
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
CID 21204581
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate (CID 102185388) is diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate is C=CCC(CC#CCC(C)(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate?
The InChIKey is BCYAGWXJTRKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-7-12-18(15(19)21-8-2,16(20)22-9-3)14-11-10-13-17(4,5)6/h7H,1,8-9,12-14H2,2-6H3.
What are the key properties of diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate?
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102185388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).