(10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate

C26H50O5 — CID 142528983

IUPAC(10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
SMILESC=CC(C)CC(C)C(CCC(C)C(CC(CC)OCCC)(OC)OC)OC(=O)C(C)C
InChIInChI=1S/C26H50O5/c1-11-16-30-23(13-3)18-26(28-9,29-10)22(8)14-15-24(31-25(27)19(4)5)21(7)17-20(6)12-2/h12,19-24H,2,11,13-18H2,1,3-10H3
InChIKeyZLYKWBCWCWWNRO-UHFFFAOYSA-N
MW442.68 g/mol
LogP6.40
Rot. Bonds18

About (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate

(10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate (PubChem CID 142528983) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
PubChem CID142528983
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name(10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
SMILESC=CC(C)CC(C)C(CCC(C)C(CC(CC)OCCC)(OC)OC)OC(=O)C(C)C
InChIInChI=1S/C26H50O5/c1-11-16-30-23(13-3)18-26(28-9,29-10)22(8)14-15-24(31-25(27)19(4)5)21(7)17-20(6)12-2/h12,19-24H,2,11,13-18H2,1,3-10H3
InChIKeyZLYKWBCWCWWNRO-UHFFFAOYSA-N
XLogP6.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.40
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

[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
CID 135015378
[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate
CID 122695058
[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 137500082
(11-Hydroxy-9-methylheptadeca-1,16-dien-7-yl) acetate
CID 140136783
(11-Acetyloxy-9-methylheptadeca-1,16-dien-7-yl) acetate
CID 140136785
[(6Z)-12-acetyloxy-14-methylcyclopentadec-6-en-1-yl] acetate
CID 140136786
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate
CID 140687757
(10,10-Dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate
CID 142528969
(10,10-Dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
CID 142528977
4,4-Dimethyltetradec-1-en-6-yl 2-methylpropanoate
CID 142528981
[(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142709
[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142710

Frequently Asked Questions

What is the IUPAC name of (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate?
The IUPAC name of (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate (CID 142528983) is (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate.
What is the SMILES notation for (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate?
The canonical SMILES for (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate is C=CC(C)CC(C)C(CCC(C)C(CC(CC)OCCC)(OC)OC)OC(=O)C(C)C.
What is the InChIKey of (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate?
The InChIKey is ZLYKWBCWCWWNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-11-16-30-23(13-3)18-26(28-9,29-10)22(8)14-15-24(31-25(27)19(4)5)21(7)17-20(6)12-2/h12,19-24H,2,11,13-18H2,1,3-10H3.
What are the key properties of (10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate?
(10,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate has a molecular weight of 442.68 g/mol, XLogP of 6.40, 18 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-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate is sourced from PubChem (CID 142528983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).