(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid

C14H16O4 — CID 168848907

IUPAC(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
SMILESCOC(=O)/C(CC(=O)O)=C(\C)c1ccccc1C
InChIInChI=1S/C14H16O4/c1-9-6-4-5-7-11(9)10(2)12(8-13(15)16)14(17)18-3/h4-7H,8H2,1-3H3,(H,15,16)/b12-10+
InChIKeyGVPPSORGOAJHPW-ZRDIBKRKSA-N
MW248.28 g/mol
LogP2.42
Rot. Bonds4

About (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid

(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid (PubChem CID 168848907) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
PubChem CID168848907
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
SMILESCOC(=O)/C(CC(=O)O)=C(\C)c1ccccc1C
InChIInChI=1S/C14H16O4/c1-9-6-4-5-7-11(9)10(2)12(8-13(15)16)14(17)18-3/h4-7H,8H2,1-3H3,(H,15,16)/b12-10+
InChIKeyGVPPSORGOAJHPW-ZRDIBKRKSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxybut-2-en-2-yl)-2-methylbenzene
CID 172691256
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate
CID 143058962
4-dibenzofuran-2-yl-3-methoxycarbonylpent-3-enoic acid
CID 54109960
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate
CID 89174791
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid
CID 15283170
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid?
The IUPAC name of (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid (CID 168848907) is (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid.
What is the SMILES notation for (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid?
The canonical SMILES for (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid is COC(=O)/C(CC(=O)O)=C(\C)c1ccccc1C.
What is the InChIKey of (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid?
The InChIKey is GVPPSORGOAJHPW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-6-4-5-7-11(9)10(2)12(8-13(15)16)14(17)18-3/h4-7H,8H2,1-3H3,(H,15,16)/b12-10+.
What are the key properties of (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid?
(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid is sourced from PubChem (CID 168848907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).