methyl 14-hydroxy-14-methylhexadec-15-enoate

C18H34O3 — CID 551477

IUPACmethyl 14-hydroxy-14-methylhexadec-15-enoate
SMILESC=CC(C)(O)CCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H34O3/c1-4-18(2,20)16-14-12-10-8-6-5-7-9-11-13-15-17(19)21-3/h4,20H,1,5-16H2,2-3H3
InChIKeyQLHRRNQGGYQKBC-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.78
Rot. Bonds14

About methyl 14-hydroxy-14-methylhexadec-15-enoate

methyl 14-hydroxy-14-methylhexadec-15-enoate (PubChem CID 551477) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is methyl 14-hydroxy-14-methylhexadec-15-enoate.

Molecular Properties

Compound Namemethyl 14-hydroxy-14-methylhexadec-15-enoate
PubChem CID551477
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Namemethyl 14-hydroxy-14-methylhexadec-15-enoate
SMILESC=CC(C)(O)CCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H34O3/c1-4-18(2,20)16-14-12-10-8-6-5-7-9-11-13-15-17(19)21-3/h4,20H,1,5-16H2,2-3H3
InChIKeyQLHRRNQGGYQKBC-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 14-hydroxy-14-methylhexadec-15-enoate?
The IUPAC name of methyl 14-hydroxy-14-methylhexadec-15-enoate (CID 551477) is methyl 14-hydroxy-14-methylhexadec-15-enoate.
What is the SMILES notation for methyl 14-hydroxy-14-methylhexadec-15-enoate?
The canonical SMILES for methyl 14-hydroxy-14-methylhexadec-15-enoate is C=CC(C)(O)CCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 14-hydroxy-14-methylhexadec-15-enoate?
The InChIKey is QLHRRNQGGYQKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-18(2,20)16-14-12-10-8-6-5-7-9-11-13-15-17(19)21-3/h4,20H,1,5-16H2,2-3H3.
What are the key properties of methyl 14-hydroxy-14-methylhexadec-15-enoate?
methyl 14-hydroxy-14-methylhexadec-15-enoate has a molecular weight of 298.47 g/mol, XLogP of 4.78, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-hydroxy-14-methylhexadec-15-enoate is sourced from PubChem (CID 551477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).