ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate

C11H16O2 — CID 71499801

IUPACethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate
SMILES[2H]/C(=C\C(=O)OCC)C(C)(C)CC#C
InChIInChI=1S/C11H16O2/c1-5-8-11(3,4)9-7-10(12)13-6-2/h1,7,9H,6,8H2,2-4H3/b9-7+/i9D
InChIKeyWNIFWRFEISYKGH-SLMVUCEMSA-N
MW181.25 g/mol
LogP2.16
Rot. Bonds4

About ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate

ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate (PubChem CID 71499801) has the molecular formula C11H16O2 and a molecular weight of 181.25 g/mol. Its IUPAC name is ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate.

Molecular Properties

Compound Nameethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate
PubChem CID71499801
Molecular FormulaC11H16O2
Molecular Weight181.25 g/mol
Exact Mass181.12
IUPAC Nameethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate
SMILES[2H]/C(=C\C(=O)OCC)C(C)(C)CC#C
InChIInChI=1S/C11H16O2/c1-5-8-11(3,4)9-7-10(12)13-6-2/h1,7,9H,6,8H2,2-4H3/b9-7+/i9D
InChIKeyWNIFWRFEISYKGH-SLMVUCEMSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
CID 10893905
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
CID 88935582
CID 88935582
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate
CID 134835344
ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate
CID 158364968

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate?
The IUPAC name of ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate (CID 71499801) is ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate.
What is the SMILES notation for ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate?
The canonical SMILES for ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate is [2H]/C(=C\C(=O)OCC)C(C)(C)CC#C.
What is the InChIKey of ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate?
The InChIKey is WNIFWRFEISYKGH-SLMVUCEMSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-8-11(3,4)9-7-10(12)13-6-2/h1,7,9H,6,8H2,2-4H3/b9-7+/i9D.
What are the key properties of ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate?
ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate has a molecular weight of 181.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate is sourced from PubChem (CID 71499801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).