(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid

C8H12O4 — CID 170336551

IUPAC(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid
SMILESC/C=C(\C)C(C(=O)O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5(2)6(7(9)10)8(11)12-3/h4,6H,1-3H3,(H,9,10)/b5-4+
InChIKeyQQEGCZKAQCCJIU-SNAWJCMRSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds3

About (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid

(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid (PubChem CID 170336551) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid.

Molecular Properties

Compound Name(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid
PubChem CID170336551
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid
SMILESC/C=C(\C)C(C(=O)O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5(2)6(7(9)10)8(11)12-3/h4,6H,1-3H3,(H,9,10)/b5-4+
InChIKeyQQEGCZKAQCCJIU-SNAWJCMRSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-3-methylbut-3-enoic acid
CID 14024770
methyl (Z)-2,3-dimethylpent-3-enoate
CID 134940363
dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate
CID 22986731
acetic acid;methyl 2,2-diaminoacetate
CID 175261115
(E,2R)-2,3-dimethylpent-3-enoic acid
CID 14452500
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate
CID 134096248
methyl (E)-2,4-dichloro-3-methylbut-3-enoate
CID 131405590
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986

Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid?
The IUPAC name of (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid (CID 170336551) is (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid.
What is the SMILES notation for (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid?
The canonical SMILES for (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid is C/C=C(\C)C(C(=O)O)C(=O)OC.
What is the InChIKey of (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid?
The InChIKey is QQEGCZKAQCCJIU-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5(2)6(7(9)10)8(11)12-3/h4,6H,1-3H3,(H,9,10)/b5-4+.
What are the key properties of (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid?
(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxycarbonyl-3-methylpent-3-enoic acid is sourced from PubChem (CID 170336551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).