3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate

C21H40O3 — CID 142528959

IUPAC3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate
SMILESC=CC(C)CC(C)C(CCC(C)CCCCC)OC(=O)C(C)OC
InChIInChI=1S/C21H40O3/c1-8-10-11-12-17(4)13-14-20(18(5)15-16(3)9-2)24-21(22)19(6)23-7/h9,16-20H,2,8,10-15H2,1,3-7H3
InChIKeyIRHLDZMCPHVOKI-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.78
Rot. Bonds14

About 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate

3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate (PubChem CID 142528959) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate.

Molecular Properties

Compound Name3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate
PubChem CID142528959
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate
SMILESC=CC(C)CC(C)C(CCC(C)CCCCC)OC(=O)C(C)OC
InChIInChI=1S/C21H40O3/c1-8-10-11-12-17(4)13-14-20(18(5)15-16(3)9-2)24-21(22)19(6)23-7/h9,16-20H,2,8,10-15H2,1,3-7H3
InChIKeyIRHLDZMCPHVOKI-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
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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Related Compounds

2-Methoxy-12-methyloctadec-17-en-5-ynoyl anhydride
CID 10930192
6-Ethenyldecyl 2,2-dimethylpropanoate
CID 15851144
10-Vinyltetradecyl acetate
CID 18790892
[(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate
CID 162413117
11-Methyl-13-tetradecen-1-ol acetate
CID 557491
Undec-10-enyl 2-but-3-enoxypropanoate
CID 18520725
Dec-9-enyl 2-but-3-enoxypropanoate
CID 18520728
8-Prop-1-en-2-yldodec-11-en-3-yl acetate
CID 19708479
Ethyl 2-(5-acetyldec-9-enoxy)acetate
CID 22759292
Cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate
CID 57144692
4-Acetyltetradec-13-enyl 2-methoxypropanoate
CID 58838615
3-Acetylnon-8-enyl 2-methoxypropanoate
CID 58838634

Frequently Asked Questions

What is the IUPAC name of 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate?
The IUPAC name of 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate (CID 142528959) is 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate.
What is the SMILES notation for 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate?
The canonical SMILES for 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate is C=CC(C)CC(C)C(CCC(C)CCCCC)OC(=O)C(C)OC.
What is the InChIKey of 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate?
The InChIKey is IRHLDZMCPHVOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-8-10-11-12-17(4)13-14-20(18(5)15-16(3)9-2)24-21(22)19(6)23-7/h9,16-20H,2,8,10-15H2,1,3-7H3.
What are the key properties of 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate?
3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate has a molecular weight of 340.55 g/mol, XLogP of 5.78, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9-trimethyltetradec-1-en-6-yl 2-methoxypropanoate is sourced from PubChem (CID 142528959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).