2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid

C18H25NO3 — CID 18177837

IUPAC2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C18H25NO3/c1-4-5-6-7-16(18(21)22)14-8-10-15(11-9-14)19-17(20)12-13(2)3/h8-12,16H,4-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMMWXMLCCZXSAEV-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.34
Rot. Bonds8

About 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid

2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid (PubChem CID 18177837) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid.

Molecular Properties

Compound Name2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid
PubChem CID18177837
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C18H25NO3/c1-4-5-6-7-16(18(21)22)14-8-10-15(11-9-14)19-17(20)12-13(2)3/h8-12,16H,4-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMMWXMLCCZXSAEV-UHFFFAOYSA-N
XLogP4.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-(4-formylphenyl)octanoic acid
CID 141188733
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-[4-[(9-hydroxyfluorene-9-carbonyl)amino]phenyl]octanoic acid
CID 23373478
2-(4-nitrophenyl)heptanoic acid
CID 18177956
pentyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177465
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600
4-(3-methylbut-2-enoylamino)-N-propylbenzamide
CID 47312802
2-(4-nonylphenyl)octanedioic acid
CID 139433835
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide
CID 47144064

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid?
The IUPAC name of 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid (CID 18177837) is 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid.
What is the SMILES notation for 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid?
The canonical SMILES for 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid is CCCCCC(C(=O)O)c1ccc(NC(=O)C=C(C)C)cc1.
What is the InChIKey of 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid?
The InChIKey is MMWXMLCCZXSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-5-6-7-16(18(21)22)14-8-10-15(11-9-14)19-17(20)12-13(2)3/h8-12,16H,4-7H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid?
2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid has a molecular weight of 303.40 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid is sourced from PubChem (CID 18177837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).