(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate

C23H44O5 — CID 142528969

IUPAC(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate
SMILESC=CC(C)CC(C)C(CCC(C)C(CCCC)(OC)OC)OC(=O)C(C)OC
InChIInChI=1S/C23H44O5/c1-10-12-15-23(26-8,27-9)19(5)13-14-21(18(4)16-17(3)11-2)28-22(24)20(6)25-7/h11,17-21H,2,10,12-16H2,1,3-9H3
InChIKeyZQJDUGYOKXPGBK-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.38
Rot. Bonds16

About (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate

(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate (PubChem CID 142528969) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate.

Molecular Properties

Compound Name(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate
PubChem CID142528969
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate
SMILESC=CC(C)CC(C)C(CCC(C)C(CCCC)(OC)OC)OC(=O)C(C)OC
InChIInChI=1S/C23H44O5/c1-10-12-15-23(26-8,27-9)19(5)13-14-21(18(4)16-17(3)11-2)28-22(24)20(6)25-7/h11,17-21H,2,10,12-16H2,1,3-9H3
InChIKeyZQJDUGYOKXPGBK-UHFFFAOYSA-N
XLogP5.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(11-Acetyloxy-9-methylheptadeca-1,16-dien-7-yl) acetate
CID 140136785
3,5,9-Trimethyltetradec-1-en-6-yl 2-methoxypropanoate
CID 142528959
(10,10-Dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
CID 142528977
(10,10-Dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
CID 142528983

Frequently Asked Questions

What is the IUPAC name of (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate?
The IUPAC name of (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate (CID 142528969) is (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate.
What is the SMILES notation for (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate?
The canonical SMILES for (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate is C=CC(C)CC(C)C(CCC(C)C(CCCC)(OC)OC)OC(=O)C(C)OC.
What is the InChIKey of (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate?
The InChIKey is ZQJDUGYOKXPGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-10-12-15-23(26-8,27-9)19(5)13-14-21(18(4)16-17(3)11-2)28-22(24)20(6)25-7/h11,17-21H,2,10,12-16H2,1,3-9H3.
What are the key properties of (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate?
(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate has a molecular weight of 400.60 g/mol, XLogP of 5.38, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate is sourced from PubChem (CID 142528969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).