19-methylhenicosyl (Z)-hexadec-9-enoate

C38H74O2 — CID 166098327

IUPAC19-methylhenicosyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C38H74O2/c1-4-6-7-8-9-10-11-16-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-13-12-14-17-19-22-25-28-31-34-37(3)5-2/h10-11,37H,4-9,12-36H2,1-3H3/b11-10-
InChIKeyYMLFYGIFVHQFGI-KHPPLWFESA-N
MW563.01 g/mol
LogP13.46
Rot. Bonds33

About 19-methylhenicosyl (Z)-hexadec-9-enoate

19-methylhenicosyl (Z)-hexadec-9-enoate (PubChem CID 166098327) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is 19-methylhenicosyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name19-methylhenicosyl (Z)-hexadec-9-enoate
PubChem CID166098327
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Name19-methylhenicosyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C38H74O2/c1-4-6-7-8-9-10-11-16-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-13-12-14-17-19-22-25-28-31-34-37(3)5-2/h10-11,37H,4-9,12-36H2,1-3H3/b11-10-
InChIKeyYMLFYGIFVHQFGI-KHPPLWFESA-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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Related Compounds

14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380

Frequently Asked Questions

What is the IUPAC name of 19-methylhenicosyl (Z)-hexadec-9-enoate?
The IUPAC name of 19-methylhenicosyl (Z)-hexadec-9-enoate (CID 166098327) is 19-methylhenicosyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 19-methylhenicosyl (Z)-hexadec-9-enoate?
The canonical SMILES for 19-methylhenicosyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 19-methylhenicosyl (Z)-hexadec-9-enoate?
The InChIKey is YMLFYGIFVHQFGI-KHPPLWFESA-N. The full InChI is InChI=1S/C38H74O2/c1-4-6-7-8-9-10-11-16-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-13-12-14-17-19-22-25-28-31-34-37(3)5-2/h10-11,37H,4-9,12-36H2,1-3H3/b11-10-.
What are the key properties of 19-methylhenicosyl (Z)-hexadec-9-enoate?
19-methylhenicosyl (Z)-hexadec-9-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 19-methylhenicosyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 166098327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).