(Z)-2-methyl-3-undecylbut-2-enedioic acid

C16H28O4 — CID 142696116

IUPAC(Z)-2-methyl-3-undecylbut-2-enedioic acid
SMILESCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13(2)15(17)18/h3-12H2,1-2H3,(H,17,18)(H,19,20)/b14-13-
InChIKeyPGWIFFRQKIYHMP-YPKPFQOOSA-N
MW284.40 g/mol
LogP4.39
Rot. Bonds12

About (Z)-2-methyl-3-undecylbut-2-enedioic acid

(Z)-2-methyl-3-undecylbut-2-enedioic acid (PubChem CID 142696116) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (Z)-2-methyl-3-undecylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-undecylbut-2-enedioic acid
PubChem CID142696116
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(Z)-2-methyl-3-undecylbut-2-enedioic acid
SMILESCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13(2)15(17)18/h3-12H2,1-2H3,(H,17,18)(H,19,20)/b14-13-
InChIKeyPGWIFFRQKIYHMP-YPKPFQOOSA-N
XLogP4.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.39
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

(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
CID 123689432
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-undecylbut-2-enedioic acid?
The IUPAC name of (Z)-2-methyl-3-undecylbut-2-enedioic acid (CID 142696116) is (Z)-2-methyl-3-undecylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-methyl-3-undecylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-methyl-3-undecylbut-2-enedioic acid is CCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-3-undecylbut-2-enedioic acid?
The InChIKey is PGWIFFRQKIYHMP-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13(2)15(17)18/h3-12H2,1-2H3,(H,17,18)(H,19,20)/b14-13-.
What are the key properties of (Z)-2-methyl-3-undecylbut-2-enedioic acid?
(Z)-2-methyl-3-undecylbut-2-enedioic acid has a molecular weight of 284.40 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-undecylbut-2-enedioic acid is sourced from PubChem (CID 142696116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).