(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate

C10H12O4-2 — CID 23164246

IUPAC(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate
SMILESC=CC/C(C(=O)[O-])=C(/C(=O)[O-])C(C)C
InChIInChI=1S/C10H14O4/c1-4-5-7(9(11)12)8(6(2)3)10(13)14/h4,6H,1,5H2,2-3H3,(H,11,12)(H,13,14)/p-2/b8-7-
InChIKeyKPNMDPDHIBVXGW-FPLPWBNLSA-L
MW196.20 g/mol
LogP-0.99
Rot. Bonds5

About (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate

(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate (PubChem CID 23164246) has the molecular formula C10H12O4-2 and a molecular weight of 196.20 g/mol. Its IUPAC name is (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate.

Molecular Properties

Compound Name(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate
PubChem CID23164246
Molecular FormulaC10H12O4-2
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate
SMILESC=CC/C(C(=O)[O-])=C(/C(=O)[O-])C(C)C
InChIInChI=1S/C10H14O4/c1-4-5-7(9(11)12)8(6(2)3)10(13)14/h4,6H,1,5H2,2-3H3,(H,11,12)(H,13,14)/p-2/b8-7-
InChIKeyKPNMDPDHIBVXGW-FPLPWBNLSA-L
XLogP-0.99
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate?
The IUPAC name of (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate (CID 23164246) is (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate.
What is the SMILES notation for (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate?
The canonical SMILES for (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate is C=CC/C(C(=O)[O-])=C(/C(=O)[O-])C(C)C.
What is the InChIKey of (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate?
The InChIKey is KPNMDPDHIBVXGW-FPLPWBNLSA-L. The full InChI is InChI=1S/C10H14O4/c1-4-5-7(9(11)12)8(6(2)3)10(13)14/h4,6H,1,5H2,2-3H3,(H,11,12)(H,13,14)/p-2/b8-7-.
What are the key properties of (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate?
(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate has a molecular weight of 196.20 g/mol, XLogP of -0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate is sourced from PubChem (CID 23164246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).