ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate

C13H25AlO5 — CID 140686280

IUPACethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate
SMILESCCOC(=O)/C=C(/CC)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C7H12O3.2C3H7O.Al/c1-3-6(8)5-7(9)10-4-2;2*1-3(2)4;/h5,8H,3-4H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b6-5-;;;
InChIKeyDVTBEBDQRSBMCW-WTUPQPTJSA-M
MW288.32 g/mol
LogP2.69
Rot. Bonds9

About ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate

ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate (PubChem CID 140686280) has the molecular formula C13H25AlO5 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate
PubChem CID140686280
Molecular FormulaC13H25AlO5
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Nameethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate
SMILESCCOC(=O)/C=C(/CC)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C7H12O3.2C3H7O.Al/c1-3-6(8)5-7(9)10-4-2;2*1-3(2)4;/h5,8H,3-4H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b6-5-;;;
InChIKeyDVTBEBDQRSBMCW-WTUPQPTJSA-M
XLogP2.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methoxy-5-methylhex-2-enoate
CID 54510304
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl 3-acetyloxy-4-methylpent-2-enoate
CID 71368542
ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
CID 87058093
ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate
CID 102494924
ethyl (Z)-4-iodo-3-methoxybut-2-enoate
CID 5370550
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
ethyl 3-hydroxybut-2-enoate
CID 54692957

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate?
The IUPAC name of ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate (CID 140686280) is ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate?
The canonical SMILES for ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate is CCOC(=O)/C=C(/CC)O[Al](OC(C)C)OC(C)C.
What is the InChIKey of ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate?
The InChIKey is DVTBEBDQRSBMCW-WTUPQPTJSA-M. The full InChI is InChI=1S/C7H12O3.2C3H7O.Al/c1-3-6(8)5-7(9)10-4-2;2*1-3(2)4;/h5,8H,3-4H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b6-5-;;;.
What are the key properties of ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate?
ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate has a molecular weight of 288.32 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate is sourced from PubChem (CID 140686280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).