13-nonyl-14-prop-2-enylhexacosanedioic acid

C38H72O4 — CID 123780538

IUPAC13-nonyl-14-prop-2-enylhexacosanedioic acid
SMILESC=CCC(CCCCCCCCCCCC(=O)O)C(CCCCCCCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-6-7-14-19-25-31-36(32-26-21-16-11-9-13-18-23-28-34-38(41)42)35(29-4-2)30-24-20-15-10-8-12-17-22-27-33-37(39)40/h4,35-36H,2-3,5-34H2,1H3,(H,39,40)(H,41,42)
InChIKeyZAJRBYQXHPQARW-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.69
Rot. Bonds35

About 13-nonyl-14-prop-2-enylhexacosanedioic acid

13-nonyl-14-prop-2-enylhexacosanedioic acid (PubChem CID 123780538) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 13-nonyl-14-prop-2-enylhexacosanedioic acid.

Molecular Properties

Compound Name13-nonyl-14-prop-2-enylhexacosanedioic acid
PubChem CID123780538
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name13-nonyl-14-prop-2-enylhexacosanedioic acid
SMILESC=CCC(CCCCCCCCCCCC(=O)O)C(CCCCCCCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-6-7-14-19-25-31-36(32-26-21-16-11-9-13-18-23-28-34-38(41)42)35(29-4-2)30-24-20-15-10-8-12-17-22-27-33-37(39)40/h4,35-36H,2-3,5-34H2,1H3,(H,39,40)(H,41,42)
InChIKeyZAJRBYQXHPQARW-UHFFFAOYSA-N
XLogP12.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-prop-2-enyldodecanoic acid
CID 90887636
(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
CID 98118346
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
ethenol;octadecanoic acid
CID 87216470
dec-1-ene;dec-9-enoic acid
CID 87497067
3-prop-2-enyloctan-2-ol
CID 174661731
ethenylsilane;tetradecanoic acid
CID 158229930
23-pentylpentatetracontanedioic acid
CID 141048477
ethenylsilane;tris(tetradecanoic acid)
CID 160771132
ethenylsilane;tris(octadecanoic acid)
CID 159903222
10-hexyloctadecanoic acid
CID 91174619
ethene;pentadecanoic acid
CID 158692309

Frequently Asked Questions

What is the IUPAC name of 13-nonyl-14-prop-2-enylhexacosanedioic acid?
The IUPAC name of 13-nonyl-14-prop-2-enylhexacosanedioic acid (CID 123780538) is 13-nonyl-14-prop-2-enylhexacosanedioic acid.
What is the SMILES notation for 13-nonyl-14-prop-2-enylhexacosanedioic acid?
The canonical SMILES for 13-nonyl-14-prop-2-enylhexacosanedioic acid is C=CCC(CCCCCCCCCCCC(=O)O)C(CCCCCCCCC)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-nonyl-14-prop-2-enylhexacosanedioic acid?
The InChIKey is ZAJRBYQXHPQARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-6-7-14-19-25-31-36(32-26-21-16-11-9-13-18-23-28-34-38(41)42)35(29-4-2)30-24-20-15-10-8-12-17-22-27-33-37(39)40/h4,35-36H,2-3,5-34H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 13-nonyl-14-prop-2-enylhexacosanedioic acid?
13-nonyl-14-prop-2-enylhexacosanedioic acid has a molecular weight of 592.99 g/mol, XLogP of 12.69, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-nonyl-14-prop-2-enylhexacosanedioic acid is sourced from PubChem (CID 123780538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).