9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate

C18H32O2 — CID 170937784

IUPAC9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate
SMILESCC(C)CCCCCCCCOC(=O)CC12CC(C1)C2
InChIInChI=1S/C18H32O2/c1-15(2)9-7-5-3-4-6-8-10-20-17(19)14-18-11-16(12-18)13-18/h15-16H,3-14H2,1-2H3
InChIKeyCDYFRIAMRGAQJZ-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.11
Rot. Bonds11

About 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate

9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate (PubChem CID 170937784) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate.

Molecular Properties

Compound Name9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate
PubChem CID170937784
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate
SMILESCC(C)CCCCCCCCOC(=O)CC12CC(C1)C2
InChIInChI=1S/C18H32O2/c1-15(2)9-7-5-3-4-6-8-10-20-17(19)14-18-11-16(12-18)13-18/h15-16H,3-14H2,1-2H3
InChIKeyCDYFRIAMRGAQJZ-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl) propanedioate
CID 141192474
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
6-methylheptyl 2-hydroxyacetate
CID 139509874
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194

Frequently Asked Questions

What is the IUPAC name of 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate?
The IUPAC name of 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate (CID 170937784) is 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate.
What is the SMILES notation for 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate?
The canonical SMILES for 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate is CC(C)CCCCCCCCOC(=O)CC12CC(C1)C2.
What is the InChIKey of 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate?
The InChIKey is CDYFRIAMRGAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-15(2)9-7-5-3-4-6-8-10-20-17(19)14-18-11-16(12-18)13-18/h15-16H,3-14H2,1-2H3.
What are the key properties of 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate?
9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate has a molecular weight of 280.45 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate is sourced from PubChem (CID 170937784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).