1-bicyclo[2.2.1]heptanyl 2-methyloctanoate

C16H28O2 — CID 175460609

IUPAC1-bicyclo[2.2.1]heptanyl 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-13(2)15(17)18-16-10-8-14(12-16)9-11-16/h13-14H,3-12H2,1-2H3
InChIKeyDCMNIJLRFDAHBA-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.47
Rot. Bonds7

About 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate

1-bicyclo[2.2.1]heptanyl 2-methyloctanoate (PubChem CID 175460609) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl 2-methyloctanoate
PubChem CID175460609
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-bicyclo[2.2.1]heptanyl 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-13(2)15(17)18-16-10-8-14(12-16)9-11-16/h13-14H,3-12H2,1-2H3
InChIKeyDCMNIJLRFDAHBA-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.47
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

2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate
CID 175070815
1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid
CID 173281361
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
acetic acid;ethyl 2-methyldecanoate
CID 175237590

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate (CID 175460609) is 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate is CCCCCCC(C)C(=O)OC12CCC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate?
The InChIKey is DCMNIJLRFDAHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-13(2)15(17)18-16-10-8-14(12-16)9-11-16/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate?
1-bicyclo[2.2.1]heptanyl 2-methyloctanoate has a molecular weight of 252.40 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl 2-methyloctanoate is sourced from PubChem (CID 175460609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).