4-methyltetradecan-7-yl acetate

C17H34O2 — CID 87224859

IUPAC4-methyltetradecan-7-yl acetate
SMILESCCCCCCCC(CCC(C)CCC)OC(C)=O
InChIInChI=1S/C17H34O2/c1-5-7-8-9-10-12-17(19-16(4)18)14-13-15(3)11-6-2/h15,17H,5-14H2,1-4H3
InChIKeyCWUGGHKNDVPGAB-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.49
Rot. Bonds12

About 4-methyltetradecan-7-yl acetate

4-methyltetradecan-7-yl acetate (PubChem CID 87224859) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 4-methyltetradecan-7-yl acetate.

Molecular Properties

Compound Name4-methyltetradecan-7-yl acetate
PubChem CID87224859
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name4-methyltetradecan-7-yl acetate
SMILESCCCCCCCC(CCC(C)CCC)OC(C)=O
InChIInChI=1S/C17H34O2/c1-5-7-8-9-10-12-17(19-16(4)18)14-13-15(3)11-6-2/h15,17H,5-14H2,1-4H3
InChIKeyCWUGGHKNDVPGAB-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyltetradecan-7-yl acetate?
The IUPAC name of 4-methyltetradecan-7-yl acetate (CID 87224859) is 4-methyltetradecan-7-yl acetate.
What is the SMILES notation for 4-methyltetradecan-7-yl acetate?
The canonical SMILES for 4-methyltetradecan-7-yl acetate is CCCCCCCC(CCC(C)CCC)OC(C)=O.
What is the InChIKey of 4-methyltetradecan-7-yl acetate?
The InChIKey is CWUGGHKNDVPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-5-7-8-9-10-12-17(19-16(4)18)14-13-15(3)11-6-2/h15,17H,5-14H2,1-4H3.
What are the key properties of 4-methyltetradecan-7-yl acetate?
4-methyltetradecan-7-yl acetate has a molecular weight of 270.46 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyltetradecan-7-yl acetate is sourced from PubChem (CID 87224859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).