11,13-dimethyltetradec-12-enyl acetate

C18H34O2 — CID 549821

IUPAC11,13-dimethyltetradec-12-enyl acetate
SMILESCC(=O)OCCCCCCCCCCC(C)C=C(C)C
InChIInChI=1S/C18H34O2/c1-16(2)15-17(3)13-11-9-7-5-6-8-10-12-14-20-18(4)19/h15,17H,5-14H2,1-4H3
InChIKeyMNUWBCKALSZWEW-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.66
Rot. Bonds12

About 11,13-dimethyltetradec-12-enyl acetate

11,13-dimethyltetradec-12-enyl acetate (PubChem CID 549821) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 11,13-dimethyltetradec-12-enyl acetate.

Molecular Properties

Compound Name11,13-dimethyltetradec-12-enyl acetate
PubChem CID549821
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name11,13-dimethyltetradec-12-enyl acetate
SMILESCC(=O)OCCCCCCCCCCC(C)C=C(C)C
InChIInChI=1S/C18H34O2/c1-16(2)15-17(3)13-11-9-7-5-6-8-10-12-14-20-18(4)19/h15,17H,5-14H2,1-4H3
InChIKeyMNUWBCKALSZWEW-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.66
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 11,13-dimethyltetradec-12-enyl acetate?
The IUPAC name of 11,13-dimethyltetradec-12-enyl acetate (CID 549821) is 11,13-dimethyltetradec-12-enyl acetate.
What is the SMILES notation for 11,13-dimethyltetradec-12-enyl acetate?
The canonical SMILES for 11,13-dimethyltetradec-12-enyl acetate is CC(=O)OCCCCCCCCCCC(C)C=C(C)C.
What is the InChIKey of 11,13-dimethyltetradec-12-enyl acetate?
The InChIKey is MNUWBCKALSZWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-16(2)15-17(3)13-11-9-7-5-6-8-10-12-14-20-18(4)19/h15,17H,5-14H2,1-4H3.
What are the key properties of 11,13-dimethyltetradec-12-enyl acetate?
11,13-dimethyltetradec-12-enyl acetate has a molecular weight of 282.47 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyltetradec-12-enyl acetate is sourced from PubChem (CID 549821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).