[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate

C38H70O3 — CID 141330301

IUPAC[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC/C=C\CCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H70O3/c1-4-5-6-7-8-9-10-15-18-21-24-27-30-33-37(39)34-31-28-25-22-19-16-13-11-12-14-17-20-23-26-29-32-35-41-38(40)36(2)3/h11-12H,2,4-10,13-35H2,1,3H3/b12-11-
InChIKeyPKNLIWZFQYPCHB-QXMHVHEDSA-N
MW574.98 g/mol
LogP12.56
Rot. Bonds33

About [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate

[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate (PubChem CID 141330301) has the molecular formula C38H70O3 and a molecular weight of 574.98 g/mol. Its IUPAC name is [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
PubChem CID141330301
Molecular FormulaC38H70O3
Molecular Weight574.98 g/mol
Exact Mass574.53
IUPAC Name[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC/C=C\CCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H70O3/c1-4-5-6-7-8-9-10-15-18-21-24-27-30-33-37(39)34-31-28-25-22-19-16-13-11-12-14-17-20-23-26-29-32-35-41-38(40)36(2)3/h11-12H,2,4-10,13-35H2,1,3H3/b12-11-
InChIKeyPKNLIWZFQYPCHB-QXMHVHEDSA-N
XLogP12.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260

Frequently Asked Questions

What is the IUPAC name of [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate (CID 141330301) is [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC/C=C\CCCCCCCCC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate?
The InChIKey is PKNLIWZFQYPCHB-QXMHVHEDSA-N. The full InChI is InChI=1S/C38H70O3/c1-4-5-6-7-8-9-10-15-18-21-24-27-30-33-37(39)34-31-28-25-22-19-16-13-11-12-14-17-20-23-26-29-32-35-41-38(40)36(2)3/h11-12H,2,4-10,13-35H2,1,3H3/b12-11-.
What are the key properties of [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate?
[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate has a molecular weight of 574.98 g/mol, XLogP of 12.56, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141330301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).