dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate

C12H18O6 — CID 134859692

IUPACdimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate
SMILESCOC(=O)C/C(=C\[C@H]1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C12H18O6/c1-12(2)17-7-9(18-12)5-8(11(14)16-4)6-10(13)15-3/h5,9H,6-7H2,1-4H3/b8-5+/t9-/m0/s1
InChIKeyHIPTUJMWHSEKEP-QRJSTWQJSA-N
MW258.27 g/mol
LogP0.80
Rot. Bonds4

About dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate

dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate (PubChem CID 134859692) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate
PubChem CID134859692
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate
SMILESCOC(=O)C/C(=C\[C@H]1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C12H18O6/c1-12(2)17-7-9(18-12)5-8(11(14)16-4)6-10(13)15-3/h5,9H,6-7H2,1-4H3/b8-5+/t9-/m0/s1
InChIKeyHIPTUJMWHSEKEP-QRJSTWQJSA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6504629
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067
Triethyl aconitate
CID 5462692
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate?
The IUPAC name of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate (CID 134859692) is dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate.
What is the SMILES notation for dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate?
The canonical SMILES for dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate is COC(=O)C/C(=C\[C@H]1COC(C)(C)O1)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate?
The InChIKey is HIPTUJMWHSEKEP-QRJSTWQJSA-N. The full InChI is InChI=1S/C12H18O6/c1-12(2)17-7-9(18-12)5-8(11(14)16-4)6-10(13)15-3/h5,9H,6-7H2,1-4H3/b8-5+/t9-/m0/s1.
What are the key properties of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate?
dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate is sourced from PubChem (CID 134859692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).