(Z)-19-methoxycarbonyltritriacont-9-enoic acid

C35H66O4 — CID 87313417

IUPAC(Z)-19-methoxycarbonyltritriacont-9-enoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)C(=O)OC
InChIInChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-15-18-21-24-27-30-33(35(38)39-2)31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-34(36)37/h10,12,33H,3-9,11,13-32H2,1-2H3,(H,36,37)/b12-10-
InChIKeyGEWMSQNPLWZXQP-BENRWUELSA-N
MW550.91 g/mol
LogP11.36
Rot. Bonds31

About (Z)-19-methoxycarbonyltritriacont-9-enoic acid

(Z)-19-methoxycarbonyltritriacont-9-enoic acid (PubChem CID 87313417) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is (Z)-19-methoxycarbonyltritriacont-9-enoic acid.

Molecular Properties

Compound Name(Z)-19-methoxycarbonyltritriacont-9-enoic acid
PubChem CID87313417
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Name(Z)-19-methoxycarbonyltritriacont-9-enoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)C(=O)OC
InChIInChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-15-18-21-24-27-30-33(35(38)39-2)31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-34(36)37/h10,12,33H,3-9,11,13-32H2,1-2H3,(H,36,37)/b12-10-
InChIKeyGEWMSQNPLWZXQP-BENRWUELSA-N
XLogP11.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 511.36
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

19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)
CID 173455078
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of (Z)-19-methoxycarbonyltritriacont-9-enoic acid?
The IUPAC name of (Z)-19-methoxycarbonyltritriacont-9-enoic acid (CID 87313417) is (Z)-19-methoxycarbonyltritriacont-9-enoic acid.
What is the SMILES notation for (Z)-19-methoxycarbonyltritriacont-9-enoic acid?
The canonical SMILES for (Z)-19-methoxycarbonyltritriacont-9-enoic acid is CCCCCCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)C(=O)OC.
What is the InChIKey of (Z)-19-methoxycarbonyltritriacont-9-enoic acid?
The InChIKey is GEWMSQNPLWZXQP-BENRWUELSA-N. The full InChI is InChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-15-18-21-24-27-30-33(35(38)39-2)31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-34(36)37/h10,12,33H,3-9,11,13-32H2,1-2H3,(H,36,37)/b12-10-.
What are the key properties of (Z)-19-methoxycarbonyltritriacont-9-enoic acid?
(Z)-19-methoxycarbonyltritriacont-9-enoic acid has a molecular weight of 550.91 g/mol, XLogP of 11.36, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-19-methoxycarbonyltritriacont-9-enoic acid is sourced from PubChem (CID 87313417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).