heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate

C17H33AlO5 — CID 140686290

IUPACheptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
SMILESCCCCCC(C)OC(=O)/C=C(/C)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C11H20O3.2C3H7O.Al/c1-4-5-6-7-10(3)14-11(13)8-9(2)12;2*1-3(2)4;/h8,10,12H,4-7H2,1-3H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b9-8-;;;
InChIKeyVDSKXPCPKMCPNF-DQNNFYOXSA-M
MW344.43 g/mol
LogP4.25
Rot. Bonds12

About heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate

heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate (PubChem CID 140686290) has the molecular formula C17H33AlO5 and a molecular weight of 344.43 g/mol. Its IUPAC name is heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate.

Molecular Properties

Compound Nameheptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
PubChem CID140686290
Molecular FormulaC17H33AlO5
Molecular Weight344.43 g/mol
Exact Mass344.21
IUPAC Nameheptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
SMILESCCCCCC(C)OC(=O)/C=C(/C)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C11H20O3.2C3H7O.Al/c1-4-5-6-7-10(3)14-11(13)8-9(2)12;2*1-3(2)4;/h8,10,12H,4-7H2,1-3H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b9-8-;;;
InChIKeyVDSKXPCPKMCPNF-DQNNFYOXSA-M
XLogP4.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
CID 158111470
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
pentacosan-2-yl acetate
CID 173416941
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
heptan-2-yloxymethanethioic S-acid
CID 174407219
heptadecan-2-yl hydrogen carbonate
CID 87300493
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
The IUPAC name of heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate (CID 140686290) is heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate.
What is the SMILES notation for heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
The canonical SMILES for heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate is CCCCCC(C)OC(=O)/C=C(/C)O[Al](OC(C)C)OC(C)C.
What is the InChIKey of heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
The InChIKey is VDSKXPCPKMCPNF-DQNNFYOXSA-M. The full InChI is InChI=1S/C11H20O3.2C3H7O.Al/c1-4-5-6-7-10(3)14-11(13)8-9(2)12;2*1-3(2)4;/h8,10,12H,4-7H2,1-3H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b9-8-;;;.
What are the key properties of heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate has a molecular weight of 344.43 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate is sourced from PubChem (CID 140686290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).