1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate

C17H30O4 — CID 175116511

IUPAC1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
SMILESC=CCOC(=O)C(CCCCC)(CCCCC)C(=O)OC
InChIInChI=1S/C17H30O4/c1-5-8-10-12-17(15(18)20-4,13-11-9-6-2)16(19)21-14-7-3/h7H,3,5-6,8-14H2,1-2,4H3
InChIKeyWESAJDGBTZGXMB-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds12

About 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate

1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate (PubChem CID 175116511) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
PubChem CID175116511
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
SMILESC=CCOC(=O)C(CCCCC)(CCCCC)C(=O)OC
InChIInChI=1S/C17H30O4/c1-5-8-10-12-17(15(18)20-4,13-11-9-6-2)16(19)21-14-7-3/h7H,3,5-6,8-14H2,1-2,4H3
InChIKeyWESAJDGBTZGXMB-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
prop-2-enyl 2-ethenyl-2-formamidoheptanoate
CID 173159966
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
2-methylheptan-2-yloxy prop-2-enyl carbonate
CID 54006336
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631
bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate
CID 101102682
prop-2-enyl 2,2-dimethyl-3-oxononanoate
CID 13005781
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
CID 100924568

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate?
The IUPAC name of 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate (CID 175116511) is 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate?
The canonical SMILES for 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate is C=CCOC(=O)C(CCCCC)(CCCCC)C(=O)OC.
What is the InChIKey of 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate?
The InChIKey is WESAJDGBTZGXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-8-10-12-17(15(18)20-4,13-11-9-6-2)16(19)21-14-7-3/h7H,3,5-6,8-14H2,1-2,4H3.
What are the key properties of 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate?
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate is sourced from PubChem (CID 175116511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).