16-methylheptadecyl (Z)-icos-13-enoate

C38H74O2 — CID 91668147

IUPAC16-methylheptadecyl (Z)-icos-13-enoate
SMILESCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-37(2)3/h9-10,37H,4-8,11-36H2,1-3H3/b10-9-
InChIKeyBFGLKTHWZMNGHV-KTKRTIGZSA-N
MW563.01 g/mol
LogP13.46
Rot. Bonds33

About 16-methylheptadecyl (Z)-icos-13-enoate

16-methylheptadecyl (Z)-icos-13-enoate (PubChem CID 91668147) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is 16-methylheptadecyl (Z)-icos-13-enoate.

Molecular Properties

Compound Name16-methylheptadecyl (Z)-icos-13-enoate
PubChem CID91668147
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Name16-methylheptadecyl (Z)-icos-13-enoate
SMILESCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-37(2)3/h9-10,37H,4-8,11-36H2,1-3H3/b10-9-
InChIKeyBFGLKTHWZMNGHV-KTKRTIGZSA-N
XLogP13.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 513.46
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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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl (Z)-icos-13-enoate?
The IUPAC name of 16-methylheptadecyl (Z)-icos-13-enoate (CID 91668147) is 16-methylheptadecyl (Z)-icos-13-enoate.
What is the SMILES notation for 16-methylheptadecyl (Z)-icos-13-enoate?
The canonical SMILES for 16-methylheptadecyl (Z)-icos-13-enoate is CCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl (Z)-icos-13-enoate?
The InChIKey is BFGLKTHWZMNGHV-KTKRTIGZSA-N. The full InChI is InChI=1S/C38H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-37(2)3/h9-10,37H,4-8,11-36H2,1-3H3/b10-9-.
What are the key properties of 16-methylheptadecyl (Z)-icos-13-enoate?
16-methylheptadecyl (Z)-icos-13-enoate has a molecular weight of 563.01 g/mol, XLogP of 13.46, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl (Z)-icos-13-enoate is sourced from PubChem (CID 91668147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).