(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid

C23H40O4 — CID 139786874

IUPAC(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)20-22(24)25/h18-20H,2-17H2,1H3,(H,24,25)(H,26,27)/b19-18+,21-20-
InChIKeyMMELNPQOLNSCLM-LUTIZCDDSA-N
MW380.57 g/mol
LogP6.90
Rot. Bonds19

About (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid

(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid (PubChem CID 139786874) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid
PubChem CID139786874
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)20-22(24)25/h18-20H,2-17H2,1H3,(H,24,25)(H,26,27)/b19-18+,21-20-
InChIKeyMMELNPQOLNSCLM-LUTIZCDDSA-N
XLogP6.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.90
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hex-1-enylbut-2-enedioic acid
CID 57259789
undec-2-enoic acid
CID 519180
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
2-oxododec-3-enoic acid
CID 150255849
iron;(E)-oct-2-enoic acid
CID 89456364
(E)-oct-2-enoic acid;zirconium
CID 89456417

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid (CID 139786874) is (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid is CCCCCCCCCCCCCCCCC/C=C/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid?
The InChIKey is MMELNPQOLNSCLM-LUTIZCDDSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)20-22(24)25/h18-20H,2-17H2,1H3,(H,24,25)(H,26,27)/b19-18+,21-20-.
What are the key properties of (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid?
(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid has a molecular weight of 380.57 g/mol, XLogP of 6.90, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid is sourced from PubChem (CID 139786874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).