(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene

C12H20O5 — CID 157279487

IUPAC(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
SMILESC=C(C)C.COCCC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5.C4H8/c1-13-4-2-3-6(8(11)12)5-7(9)10;1-4(2)3/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H2,2-3H3/b6-5-;
InChIKeyAZMLQGOCQYEBKF-YSMBQZINSA-N
MW244.29 g/mol
LogP2.09
Rot. Bonds6

About (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene

(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene (PubChem CID 157279487) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene.

Molecular Properties

Compound Name(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
PubChem CID157279487
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
SMILESC=C(C)C.COCCC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5.C4H8/c1-13-4-2-3-6(8(11)12)5-7(9)10;1-4(2)3/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H2,2-3H3/b6-5-;
InChIKeyAZMLQGOCQYEBKF-YSMBQZINSA-N
XLogP2.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid
CID 151352545
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-2-(3-trimethylsilylpropyl)but-2-enedioic acid
CID 87533904
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
CID 141375851
2-methoxyethyl acetate;2-methylprop-2-enoic acid
CID 162012493
2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid
CID 54393958
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
1,8-dimethoxyoctane-4,5-dione
CID 139993978
(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
CID 159117399
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene?
The IUPAC name of (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene (CID 157279487) is (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene.
What is the SMILES notation for (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene?
The canonical SMILES for (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene is C=C(C)C.COCCC/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene?
The InChIKey is AZMLQGOCQYEBKF-YSMBQZINSA-N. The full InChI is InChI=1S/C8H12O5.C4H8/c1-13-4-2-3-6(8(11)12)5-7(9)10;1-4(2)3/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H2,2-3H3/b6-5-;.
What are the key properties of (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene?
(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene has a molecular weight of 244.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene is sourced from PubChem (CID 157279487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).