ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate

C18H32O4 — CID 11012422

IUPACditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate
SMILESCC(C)(C)/C=C(\CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-16(2,3)12-13(15(20)22-18(7,8)9)10-11-14(19)21-17(4,5)6/h12H,10-11H2,1-9H3/b13-12+
InChIKeyVVBUITHENZYOMM-OUKQBFOZSA-N
MW312.45 g/mol
LogP4.42
Rot. Bonds4

About ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate

ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate (PubChem CID 11012422) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate
PubChem CID11012422
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nameditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate
SMILESCC(C)(C)/C=C(\CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-16(2,3)12-13(15(20)22-18(7,8)9)10-11-14(19)21-17(4,5)6/h12H,10-11H2,1-9H3/b13-12+
InChIKeyVVBUITHENZYOMM-OUKQBFOZSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate 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

ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
ditert-butyl pentanedioate
CID 3016405
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 10-iododecanoate
CID 139600441
CID 89305747
CID 89305747
tert-butyl hex-4-enoate
CID 86102608
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 4-(dimethylamino)-4-oxobutanoate
CID 106706987
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate?
The IUPAC name of ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate (CID 11012422) is ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate.
What is the SMILES notation for ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate?
The canonical SMILES for ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate is CC(C)(C)/C=C(\CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate?
The InChIKey is VVBUITHENZYOMM-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H32O4/c1-16(2,3)12-13(15(20)22-18(7,8)9)10-11-14(19)21-17(4,5)6/h12H,10-11H2,1-9H3/b13-12+.
What are the key properties of ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate?
ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate is sourced from PubChem (CID 11012422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).