(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate

C18H28O2 — CID 135271641

IUPAC(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate
SMILESCCC(=O)OC1(CC)CC2CCC1C1C3CCC(C3)C21
InChIInChI=1S/C18H28O2/c1-3-15(19)20-18(4-2)10-13-7-8-14(18)17-12-6-5-11(9-12)16(13)17/h11-14,16-17H,3-10H2,1-2H3
InChIKeyVVHFUYBFJDJEBX-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.18
Rot. Bonds3

About (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate

(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate (PubChem CID 135271641) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate.

Molecular Properties

Compound Name(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate
PubChem CID135271641
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate
SMILESCCC(=O)OC1(CC)CC2CCC1C1C3CCC(C3)C21
InChIInChI=1S/C18H28O2/c1-3-15(19)20-18(4-2)10-13-7-8-14(18)17-12-6-5-11(9-12)16(13)17/h11-14,16-17H,3-10H2,1-2H3
InChIKeyVVHFUYBFJDJEBX-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634
[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172734966
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
4-ethoxy-4-ethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 90005074
[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 91079491
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
CID 153487973
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate
CID 159929379
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,2-dimethylbutanoate
CID 158300857
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
CID 90805182
(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
CID 58819304
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
CID 170686601

Frequently Asked Questions

What is the IUPAC name of (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate?
The IUPAC name of (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate (CID 135271641) is (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate.
What is the SMILES notation for (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate?
The canonical SMILES for (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate is CCC(=O)OC1(CC)CC2CCC1C1C3CCC(C3)C21.
What is the InChIKey of (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate?
The InChIKey is VVHFUYBFJDJEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-15(19)20-18(4-2)10-13-7-8-14(18)17-12-6-5-11(9-12)16(13)17/h11-14,16-17H,3-10H2,1-2H3.
What are the key properties of (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate?
(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate has a molecular weight of 276.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate is sourced from PubChem (CID 135271641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).