(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate

C16H26O2 — CID 6428970

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate
SMILESCCCCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-15(17)18-11-12-8-9-13-10-14(12)16(13,2)3/h8,13-14H,4-7,9-11H2,1-3H3
InChIKeyTWSZIXSQUCWBEC-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds6

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate (PubChem CID 6428970) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate
PubChem CID6428970
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate
SMILESCCCCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-15(17)18-11-12-8-9-13-10-14(12)16(13,2)3/h8,13-14H,4-7,9-11H2,1-3H3
InChIKeyTWSZIXSQUCWBEC-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate
CID 91699538
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite
CID 162522509
butoxy-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-oxophosphanium
CID 177406024
ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
CID 124528714
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 71885900
S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate
CID 10776347
2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate
CID 123647846
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate
CID 166368741
hydroxymethyl tetratriacontanoate
CID 141312892
hydroxymethyl nonanoate
CID 118275970

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate (CID 6428970) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate is CCCCCC(=O)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate?
The InChIKey is TWSZIXSQUCWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-5-6-7-15(17)18-11-12-8-9-13-10-14(12)16(13,2)3/h8,13-14H,4-7,9-11H2,1-3H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate is sourced from PubChem (CID 6428970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).