ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate

C15H22O2 — CID 134988265

IUPACethyl 2,2-bis(prop-2-enyl)hept-3-ynoate
SMILESC=CCC(C#CCCC)(CC=C)C(=O)OCC
InChIInChI=1S/C15H22O2/c1-5-9-10-13-15(11-6-2,12-7-3)14(16)17-8-4/h6-7H,2-3,5,8-9,11-12H2,1,4H3
InChIKeyZZSFPGIIDMZQKG-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate

ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate (PubChem CID 134988265) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate.

Molecular Properties

Compound Nameethyl 2,2-bis(prop-2-enyl)hept-3-ynoate
PubChem CID134988265
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nameethyl 2,2-bis(prop-2-enyl)hept-3-ynoate
SMILESC=CCC(C#CCCC)(CC=C)C(=O)OCC
InChIInChI=1S/C15H22O2/c1-5-9-10-13-15(11-6-2,12-7-3)14(16)17-8-4/h6-7H,2-3,5,8-9,11-12H2,1,4H3
InChIKeyZZSFPGIIDMZQKG-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,3-dimethylpent-4-enoate
CID 82262
Ethyl 1-allylcyclopropanecarboxylate
CID 12619317
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
Methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
CID 14056978
Ethyl 2-allylpent-4-enoate
CID 10877522
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
Diethyl 2-allyl-2-(prop-2-ynyl)malonate
CID 10988319
Diethyl 2-hept-2-ynyl-2-prop-2-enylpropanedioate
CID 11695018
Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate?
The IUPAC name of ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate (CID 134988265) is ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate.
What is the SMILES notation for ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate?
The canonical SMILES for ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate is C=CCC(C#CCCC)(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate?
The InChIKey is ZZSFPGIIDMZQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-9-10-13-15(11-6-2,12-7-3)14(16)17-8-4/h6-7H,2-3,5,8-9,11-12H2,1,4H3.
What are the key properties of ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate?
ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate has a molecular weight of 234.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate is sourced from PubChem (CID 134988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).