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

C19H34O4 — CID 3037595

IUPAC(Z)-2-methyl-3-tetradecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/b17-16-
InChIKeyULSDRNDLXFVDED-MSUUIHNZSA-N
MW326.48 g/mol
LogP5.56
Rot. Bonds15

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

(Z)-2-methyl-3-tetradecylbut-2-enedioic acid (PubChem CID 3037595) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (Z)-2-methyl-3-tetradecylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-tetradecylbut-2-enedioic acid
PubChem CID3037595
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(Z)-2-methyl-3-tetradecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/b17-16-
InChIKeyULSDRNDLXFVDED-MSUUIHNZSA-N
XLogP5.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-tetradecylbut-2-enedioic acid?
The IUPAC name of (Z)-2-methyl-3-tetradecylbut-2-enedioic acid (CID 3037595) is (Z)-2-methyl-3-tetradecylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-methyl-3-tetradecylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-methyl-3-tetradecylbut-2-enedioic acid is CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-3-tetradecylbut-2-enedioic acid?
The InChIKey is ULSDRNDLXFVDED-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/b17-16-.
What are the key properties of (Z)-2-methyl-3-tetradecylbut-2-enedioic acid?
(Z)-2-methyl-3-tetradecylbut-2-enedioic acid has a molecular weight of 326.48 g/mol, XLogP of 5.56, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-tetradecylbut-2-enedioic acid is sourced from PubChem (CID 3037595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).