2-bicyclo[4.3.2]undecanyl hexadecanoate

C27H50O2 — CID 90762696

IUPAC2-bicyclo[4.3.2]undecanyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCCC2CCCC1CC2
InChIInChI=1S/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-27(28)29-26-20-16-18-24-17-15-19-25(26)23-22-24/h24-26H,2-23H2,1H3
InChIKeyMKCNXAIDHNMPJZ-UHFFFAOYSA-N
MW406.70 g/mol
LogP8.76
Rot. Bonds15

About 2-bicyclo[4.3.2]undecanyl hexadecanoate

2-bicyclo[4.3.2]undecanyl hexadecanoate (PubChem CID 90762696) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is 2-bicyclo[4.3.2]undecanyl hexadecanoate.

Molecular Properties

Compound Name2-bicyclo[4.3.2]undecanyl hexadecanoate
PubChem CID90762696
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Name2-bicyclo[4.3.2]undecanyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCCC2CCCC1CC2
InChIInChI=1S/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-27(28)29-26-20-16-18-24-17-15-19-25(26)23-22-24/h24-26H,2-23H2,1H3
InChIKeyMKCNXAIDHNMPJZ-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 58.76
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

2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
(2-methoxycyclohexyl) hexanoate
CID 78887524
cyclopropyl decanoate
CID 154321154
1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
CID 91713389
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate
CID 101253937
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
CID 174350409
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[4.3.2]undecanyl hexadecanoate?
The IUPAC name of 2-bicyclo[4.3.2]undecanyl hexadecanoate (CID 90762696) is 2-bicyclo[4.3.2]undecanyl hexadecanoate.
What is the SMILES notation for 2-bicyclo[4.3.2]undecanyl hexadecanoate?
The canonical SMILES for 2-bicyclo[4.3.2]undecanyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CCCC2CCCC1CC2.
What is the InChIKey of 2-bicyclo[4.3.2]undecanyl hexadecanoate?
The InChIKey is MKCNXAIDHNMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-27(28)29-26-20-16-18-24-17-15-19-25(26)23-22-24/h24-26H,2-23H2,1H3.
What are the key properties of 2-bicyclo[4.3.2]undecanyl hexadecanoate?
2-bicyclo[4.3.2]undecanyl hexadecanoate has a molecular weight of 406.70 g/mol, XLogP of 8.76, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[4.3.2]undecanyl hexadecanoate is sourced from PubChem (CID 90762696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).