28-methyltriacontyl (Z)-tetradec-9-enoate

C45H88O2 — CID 166098384

IUPAC28-methyltriacontyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C45H88O2/c1-4-6-7-8-9-10-26-30-33-36-39-42-45(46)47-43-40-37-34-31-28-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-27-29-32-35-38-41-44(3)5-2/h8-9,44H,4-7,10-43H2,1-3H3/b9-8-
InChIKeyHWPTUJJPPVGEPS-HJWRWDBZSA-N
MW661.20 g/mol
LogP16.20
Rot. Bonds40

About 28-methyltriacontyl (Z)-tetradec-9-enoate

28-methyltriacontyl (Z)-tetradec-9-enoate (PubChem CID 166098384) has the molecular formula C45H88O2 and a molecular weight of 661.20 g/mol. Its IUPAC name is 28-methyltriacontyl (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name28-methyltriacontyl (Z)-tetradec-9-enoate
PubChem CID166098384
Molecular FormulaC45H88O2
Molecular Weight661.20 g/mol
Exact Mass660.68
IUPAC Name28-methyltriacontyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C45H88O2/c1-4-6-7-8-9-10-26-30-33-36-39-42-45(46)47-43-40-37-34-31-28-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-27-29-32-35-38-41-44(3)5-2/h8-9,44H,4-7,10-43H2,1-3H3/b9-8-
InChIKeyHWPTUJJPPVGEPS-HJWRWDBZSA-N
XLogP16.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 516.20
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

31-methyltritriacontyl tetradec-9-enoate
CID 174214800
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
13-methyltetradecyl tetradec-9-enoate
CID 174214919
30-methylhentriacontyl tetradec-9-enoate
CID 174214830
17-methyloctadecyl tetradec-9-enoate
CID 174214768

Frequently Asked Questions

What is the IUPAC name of 28-methyltriacontyl (Z)-tetradec-9-enoate?
The IUPAC name of 28-methyltriacontyl (Z)-tetradec-9-enoate (CID 166098384) is 28-methyltriacontyl (Z)-tetradec-9-enoate.
What is the SMILES notation for 28-methyltriacontyl (Z)-tetradec-9-enoate?
The canonical SMILES for 28-methyltriacontyl (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 28-methyltriacontyl (Z)-tetradec-9-enoate?
The InChIKey is HWPTUJJPPVGEPS-HJWRWDBZSA-N. The full InChI is InChI=1S/C45H88O2/c1-4-6-7-8-9-10-26-30-33-36-39-42-45(46)47-43-40-37-34-31-28-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-27-29-32-35-38-41-44(3)5-2/h8-9,44H,4-7,10-43H2,1-3H3/b9-8-.
What are the key properties of 28-methyltriacontyl (Z)-tetradec-9-enoate?
28-methyltriacontyl (Z)-tetradec-9-enoate has a molecular weight of 661.20 g/mol, XLogP of 16.20, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methyltriacontyl (Z)-tetradec-9-enoate is sourced from PubChem (CID 166098384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).