(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

C16H21NO3 — CID 81488598

IUPAC(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCC(CC)NC(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-4-14(5-2)17-16(20)13-7-6-11(3)12(10-13)8-9-15(18)19/h6-10,14H,4-5H2,1-3H3,(H,17,20)(H,18,19)/b9-8+
InChIKeyMIESTJUNPAQULL-CMDGGOBGSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds6

About (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 81488598) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID81488598
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCC(CC)NC(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-4-14(5-2)17-16(20)13-7-6-11(3)12(10-13)8-9-15(18)19/h6-10,14H,4-5H2,1-3H3,(H,17,20)(H,18,19)/b9-8+
InChIKeyMIESTJUNPAQULL-CMDGGOBGSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475619
(E)-3-[5-[(3-methoxy-2-methylpropyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476228
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81459540
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834
N-hexan-3-yl-3-hydroxy-4-methylbenzamide
CID 62118967
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231052

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 81488598) is (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is CCC(CC)NC(=O)c1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is MIESTJUNPAQULL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-14(5-2)17-16(20)13-7-6-11(3)12(10-13)8-9-15(18)19/h6-10,14H,4-5H2,1-3H3,(H,17,20)(H,18,19)/b9-8+.
What are the key properties of (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81488598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).