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

C23H44O4 — CID 142528977

IUPAC(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
SMILESC=CC(C)CC(C)C(CCC(C)C(CCCC)(OC)OC)OC(=O)C(C)C
InChIInChI=1S/C23H44O4/c1-10-12-15-23(25-8,26-9)20(7)13-14-21(27-22(24)17(3)4)19(6)16-18(5)11-2/h11,17-21H,2,10,12-16H2,1,3-9H3
InChIKeyYVGQVKCADPOJCM-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.00
Rot. Bonds15

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

(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate (PubChem CID 142528977) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
PubChem CID142528977
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
SMILESC=CC(C)CC(C)C(CCC(C)C(CCCC)(OC)OC)OC(=O)C(C)C
InChIInChI=1S/C23H44O4/c1-10-12-15-23(25-8,26-9)20(7)13-14-21(27-22(24)17(3)4)19(6)16-18(5)11-2/h11,17-21H,2,10,12-16H2,1,3-9H3
InChIKeyYVGQVKCADPOJCM-UHFFFAOYSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
Glutaric acid, 2-methylpent-3-yl dec-9-enyl ester
CID 91709357
(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
(10,10-Dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methoxypropanoate
CID 142528969
14,14-Dimethylpentadec-1-en-6-yl 2-methylpropanoate
CID 142528980
4,4-Dimethyltetradec-1-en-6-yl 2-methylpropanoate
CID 142528981
(10,10-Dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
CID 142528983
[(E,3R,4R,5S,6R,9S,10S,12R)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate
CID 155142793
[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate
CID 155142794
(1-Iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
CID 155142795

Frequently Asked Questions

What is the IUPAC name of (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate?
The IUPAC name of (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate (CID 142528977) is (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate.
What is the SMILES notation for (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate?
The canonical SMILES for (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate is C=CC(C)CC(C)C(CCC(C)C(CCCC)(OC)OC)OC(=O)C(C)C.
What is the InChIKey of (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate?
The InChIKey is YVGQVKCADPOJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-10-12-15-23(25-8,26-9)20(7)13-14-21(27-22(24)17(3)4)19(6)16-18(5)11-2/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-methylpropanoate?
(10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate has a molecular weight of 384.60 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate is sourced from PubChem (CID 142528977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).