17-methyloctadecyl tetradec-9-enoate

C33H64O2 — CID 174214768

IUPAC17-methyloctadecyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O2/c1-4-5-6-7-8-9-14-18-21-24-27-30-33(34)35-31-28-25-22-19-16-13-11-10-12-15-17-20-23-26-29-32(2)3/h7-8,32H,4-6,9-31H2,1-3H3
InChIKeyYWECYYNGMMVGSN-UHFFFAOYSA-N
MW492.87 g/mol
LogP11.51
Rot. Bonds28

About 17-methyloctadecyl tetradec-9-enoate

17-methyloctadecyl tetradec-9-enoate (PubChem CID 174214768) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is 17-methyloctadecyl tetradec-9-enoate.

Molecular Properties

Compound Name17-methyloctadecyl tetradec-9-enoate
PubChem CID174214768
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Name17-methyloctadecyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O2/c1-4-5-6-7-8-9-14-18-21-24-27-30-33(34)35-31-28-25-22-19-16-13-11-10-12-15-17-20-23-26-29-32(2)3/h7-8,32H,4-6,9-31H2,1-3H3
InChIKeyYWECYYNGMMVGSN-UHFFFAOYSA-N
XLogP11.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 511.51
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

15-methylhexadecyl tetradec-9-enoate
CID 174214835
15-methylhexadecyl (Z)-tetradec-9-enoate
CID 166098405
13-methyltetradecyl tetradec-9-enoate
CID 174214919
30-methylhentriacontyl tetradec-9-enoate
CID 174214830
10-methylundecyl octadec-9-enoate
CID 54249293
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674

Frequently Asked Questions

What is the IUPAC name of 17-methyloctadecyl tetradec-9-enoate?
The IUPAC name of 17-methyloctadecyl tetradec-9-enoate (CID 174214768) is 17-methyloctadecyl tetradec-9-enoate.
What is the SMILES notation for 17-methyloctadecyl tetradec-9-enoate?
The canonical SMILES for 17-methyloctadecyl tetradec-9-enoate is CCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 17-methyloctadecyl tetradec-9-enoate?
The InChIKey is YWECYYNGMMVGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O2/c1-4-5-6-7-8-9-14-18-21-24-27-30-33(34)35-31-28-25-22-19-16-13-11-10-12-15-17-20-23-26-29-32(2)3/h7-8,32H,4-6,9-31H2,1-3H3.
What are the key properties of 17-methyloctadecyl tetradec-9-enoate?
17-methyloctadecyl tetradec-9-enoate has a molecular weight of 492.87 g/mol, XLogP of 11.51, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyloctadecyl tetradec-9-enoate is sourced from PubChem (CID 174214768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).