22-methyltricosyl (Z)-octadec-9-enoate

C42H82O2 — CID 134812243

IUPAC22-methyltricosyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H82O2/c1-4-5-6-7-8-9-10-11-17-21-24-27-30-33-36-39-42(43)44-40-37-34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-35-38-41(2)3/h11,17,41H,4-10,12-16,18-40H2,1-3H3/b17-11-
InChIKeyMOZCHVZSICFLHF-BOPFTXTBSA-N
MW619.12 g/mol
LogP15.03
Rot. Bonds37

About 22-methyltricosyl (Z)-octadec-9-enoate

22-methyltricosyl (Z)-octadec-9-enoate (PubChem CID 134812243) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 22-methyltricosyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name22-methyltricosyl (Z)-octadec-9-enoate
PubChem CID134812243
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Name22-methyltricosyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H82O2/c1-4-5-6-7-8-9-10-11-17-21-24-27-30-33-36-39-42(43)44-40-37-34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-35-38-41(2)3/h11,17,41H,4-10,12-16,18-40H2,1-3H3/b17-11-
InChIKeyMOZCHVZSICFLHF-BOPFTXTBSA-N
XLogP15.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 515.03
H-Bond Donors ≤ 50
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

Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
Ethyl linolenate
CID 5367460
Polyoxyethylene dioleate
CID 5378708
Isoambrettolide, (Z)-
CID 5355293
Ethyl Linoleate
CID 5282184
Methyl Linolenate
CID 5319706
Oleyl Oleate
CID 5364672
Decyl Oleate
CID 5363234

Frequently Asked Questions

What is the IUPAC name of 22-methyltricosyl (Z)-octadec-9-enoate?
The IUPAC name of 22-methyltricosyl (Z)-octadec-9-enoate (CID 134812243) is 22-methyltricosyl (Z)-octadec-9-enoate.
What is the SMILES notation for 22-methyltricosyl (Z)-octadec-9-enoate?
The canonical SMILES for 22-methyltricosyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 22-methyltricosyl (Z)-octadec-9-enoate?
The InChIKey is MOZCHVZSICFLHF-BOPFTXTBSA-N. The full InChI is InChI=1S/C42H82O2/c1-4-5-6-7-8-9-10-11-17-21-24-27-30-33-36-39-42(43)44-40-37-34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-35-38-41(2)3/h11,17,41H,4-10,12-16,18-40H2,1-3H3/b17-11-.
What are the key properties of 22-methyltricosyl (Z)-octadec-9-enoate?
22-methyltricosyl (Z)-octadec-9-enoate has a molecular weight of 619.12 g/mol, XLogP of 15.03, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyltricosyl (Z)-octadec-9-enoate is sourced from PubChem (CID 134812243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).