heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate

C18H36O2Si — CID 174788852

IUPACheptyl 2-dimethylsilyl-2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)(C(=O)OCCCCCCC)[SiH](C)C
InChIInChI=1S/C18H36O2Si/c1-6-9-11-12-13-16-20-17(19)18(14-8-3,21(4)5)15-10-7-2/h8,21H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyBFMNROPALQINPV-UHFFFAOYSA-N
MW312.57 g/mol
LogP5.49
Rot. Bonds13

About heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate

heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate (PubChem CID 174788852) has the molecular formula C18H36O2Si and a molecular weight of 312.57 g/mol. Its IUPAC name is heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameheptyl 2-dimethylsilyl-2-prop-2-enylhexanoate
PubChem CID174788852
Molecular FormulaC18H36O2Si
Molecular Weight312.57 g/mol
Exact Mass312.25
IUPAC Nameheptyl 2-dimethylsilyl-2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)(C(=O)OCCCCCCC)[SiH](C)C
InChIInChI=1S/C18H36O2Si/c1-6-9-11-12-13-16-20-17(19)18(14-8-3,21(4)5)15-10-7-2/h8,21H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyBFMNROPALQINPV-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate?
The IUPAC name of heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate (CID 174788852) is heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate.
What is the SMILES notation for heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate?
The canonical SMILES for heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate is C=CCC(CCCC)(C(=O)OCCCCCCC)[SiH](C)C.
What is the InChIKey of heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate?
The InChIKey is BFMNROPALQINPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2Si/c1-6-9-11-12-13-16-20-17(19)18(14-8-3,21(4)5)15-10-7-2/h8,21H,3,6-7,9-16H2,1-2,4-5H3.
What are the key properties of heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate?
heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate has a molecular weight of 312.57 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-dimethylsilyl-2-prop-2-enylhexanoate is sourced from PubChem (CID 174788852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).