19-ethoxycarbonylpentatriacont-9-enoic acid

C38H72O4 — CID 91126392

IUPAC19-ethoxycarbonylpentatriacont-9-enoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C38H72O4/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-36(38(41)42-4-2)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-35-37(39)40/h12,14,36H,3-11,13,15-35H2,1-2H3,(H,39,40)
InChIKeySISBWQSOUVEOIK-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.53
Rot. Bonds34

About 19-ethoxycarbonylpentatriacont-9-enoic acid

19-ethoxycarbonylpentatriacont-9-enoic acid (PubChem CID 91126392) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 19-ethoxycarbonylpentatriacont-9-enoic acid.

Molecular Properties

Compound Name19-ethoxycarbonylpentatriacont-9-enoic acid
PubChem CID91126392
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name19-ethoxycarbonylpentatriacont-9-enoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C38H72O4/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-36(38(41)42-4-2)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-35-37(39)40/h12,14,36H,3-11,13,15-35H2,1-2H3,(H,39,40)
InChIKeySISBWQSOUVEOIK-UHFFFAOYSA-N
XLogP12.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-19-methoxycarbonyltritriacont-9-enoic acid
CID 87313417
diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)
CID 175862557
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
docos-13-enoic acid
CID 173024393

Frequently Asked Questions

What is the IUPAC name of 19-ethoxycarbonylpentatriacont-9-enoic acid?
The IUPAC name of 19-ethoxycarbonylpentatriacont-9-enoic acid (CID 91126392) is 19-ethoxycarbonylpentatriacont-9-enoic acid.
What is the SMILES notation for 19-ethoxycarbonylpentatriacont-9-enoic acid?
The canonical SMILES for 19-ethoxycarbonylpentatriacont-9-enoic acid is CCCCCCCCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)OCC.
What is the InChIKey of 19-ethoxycarbonylpentatriacont-9-enoic acid?
The InChIKey is SISBWQSOUVEOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-36(38(41)42-4-2)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-35-37(39)40/h12,14,36H,3-11,13,15-35H2,1-2H3,(H,39,40).
What are the key properties of 19-ethoxycarbonylpentatriacont-9-enoic acid?
19-ethoxycarbonylpentatriacont-9-enoic acid has a molecular weight of 592.99 g/mol, XLogP of 12.53, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethoxycarbonylpentatriacont-9-enoic acid is sourced from PubChem (CID 91126392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).