2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate

C17H30O2S2 — CID 145050953

IUPAC2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate
SMILESC=CC1(CCCCC(=O)OC(C)(C)CC(C)C)CCSS1
InChIInChI=1S/C17H30O2S2/c1-6-17(11-12-20-21-17)10-8-7-9-15(18)19-16(4,5)13-14(2)3/h6,14H,1,7-13H2,2-5H3
InChIKeyVFCIRTCSPFYGKJ-UHFFFAOYSA-N
MW330.56 g/mol
LogP5.62
Rot. Bonds9

About 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate

2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate (PubChem CID 145050953) has the molecular formula C17H30O2S2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate
PubChem CID145050953
Molecular FormulaC17H30O2S2
Molecular Weight330.56 g/mol
Exact Mass330.17
IUPAC Name2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate
SMILESC=CC1(CCCCC(=O)OC(C)(C)CC(C)C)CCSS1
InChIInChI=1S/C17H30O2S2/c1-6-17(11-12-20-21-17)10-8-7-9-15(18)19-16(4,5)13-14(2)3/h6,14H,1,7-13H2,2-5H3
InChIKeyVFCIRTCSPFYGKJ-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 134386567
methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 90144021
bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
CID 162355559
methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
CID 144618507
2,3,5-trimethylhexan-3-yl 4-aminobutanoate
CID 138631535
2,4-dimethyloctan-2-yl hexadecanoate
CID 166045710
butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate
CID 91263443
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
CID 166045709
2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
CID 166045714
2,2,3,5-tetramethylhexan-3-yl but-3-enoate
CID 88886584

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate?
The IUPAC name of 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate (CID 145050953) is 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate.
What is the SMILES notation for 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate?
The canonical SMILES for 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate is C=CC1(CCCCC(=O)OC(C)(C)CC(C)C)CCSS1.
What is the InChIKey of 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate?
The InChIKey is VFCIRTCSPFYGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2S2/c1-6-17(11-12-20-21-17)10-8-7-9-15(18)19-16(4,5)13-14(2)3/h6,14H,1,7-13H2,2-5H3.
What are the key properties of 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate?
2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate has a molecular weight of 330.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate is sourced from PubChem (CID 145050953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).