dipentyl 2-methyl-2-prop-2-enylpropanedioate

C17H30O4 — CID 171777546

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

About dipentyl 2-methyl-2-prop-2-enylpropanedioate

dipentyl 2-methyl-2-prop-2-enylpropanedioate (PubChem CID 171777546) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is dipentyl 2-methyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedipentyl 2-methyl-2-prop-2-enylpropanedioate
PubChem CID171777546
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namedipentyl 2-methyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C)(C(=O)OCCCCC)C(=O)OCCCCC
InChIInChI=1S/C17H30O4/c1-5-8-10-13-20-15(18)17(4,12-7-3)16(19)21-14-11-9-6-2/h7H,3,5-6,8-14H2,1-2,4H3
InChIKeyMVLWQQOITBZBDD-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

2-methyl-2-pentoxycarbonylpent-4-enoic acid
CID 175563295
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
pentyl 2-ethenyl-2-methylheptanoate
CID 87812089
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-methyl-2-prop-2-enylpropanedioate?
The IUPAC name of dipentyl 2-methyl-2-prop-2-enylpropanedioate (CID 171777546) is dipentyl 2-methyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for dipentyl 2-methyl-2-prop-2-enylpropanedioate?
The canonical SMILES for dipentyl 2-methyl-2-prop-2-enylpropanedioate is C=CCC(C)(C(=O)OCCCCC)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2-methyl-2-prop-2-enylpropanedioate?
The InChIKey is MVLWQQOITBZBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-8-10-13-20-15(18)17(4,12-7-3)16(19)21-14-11-9-6-2/h7H,3,5-6,8-14H2,1-2,4H3.
What are the key properties of dipentyl 2-methyl-2-prop-2-enylpropanedioate?
dipentyl 2-methyl-2-prop-2-enylpropanedioate 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 dipentyl 2-methyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 171777546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).