(Z)-2-pentacosan-13-ylbut-2-enedioic acid

C29H54O4 — CID 150863616

IUPAC(Z)-2-pentacosan-13-ylbut-2-enedioic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(27(29(32)33)25-28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,30,31)(H,32,33)/b27-25-
InChIKeyKSOUNTNHEYIMJZ-RFBIWTDZSA-N
MW466.75 g/mol
LogP9.32
Rot. Bonds25

About (Z)-2-pentacosan-13-ylbut-2-enedioic acid

(Z)-2-pentacosan-13-ylbut-2-enedioic acid (PubChem CID 150863616) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (Z)-2-pentacosan-13-ylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-pentacosan-13-ylbut-2-enedioic acid
PubChem CID150863616
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name(Z)-2-pentacosan-13-ylbut-2-enedioic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(27(29(32)33)25-28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,30,31)(H,32,33)/b27-25-
InChIKeyKSOUNTNHEYIMJZ-RFBIWTDZSA-N
XLogP9.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.32
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-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826

Frequently Asked Questions

What is the IUPAC name of (Z)-2-pentacosan-13-ylbut-2-enedioic acid?
The IUPAC name of (Z)-2-pentacosan-13-ylbut-2-enedioic acid (CID 150863616) is (Z)-2-pentacosan-13-ylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-pentacosan-13-ylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-pentacosan-13-ylbut-2-enedioic acid is CCCCCCCCCCCCC(CCCCCCCCCCCC)/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-pentacosan-13-ylbut-2-enedioic acid?
The InChIKey is KSOUNTNHEYIMJZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(27(29(32)33)25-28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,30,31)(H,32,33)/b27-25-.
What are the key properties of (Z)-2-pentacosan-13-ylbut-2-enedioic acid?
(Z)-2-pentacosan-13-ylbut-2-enedioic acid has a molecular weight of 466.75 g/mol, XLogP of 9.32, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-pentacosan-13-ylbut-2-enedioic acid is sourced from PubChem (CID 150863616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).