(1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate

C25H40O3 — CID 18336237

IUPAC(1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)CCCCC1
InChIInChI=1S/C25H40O3/c1-4-25(8-6-5-7-9-25)28-22(27)13-21(26)19-10-16-11-20(19)24-18-12-17(23(16)24)14(2)15(18)3/h14-21,23-24,26H,4-13H2,1-3H3
InChIKeyORZJBCYKUCJWLV-UHFFFAOYSA-N
MW388.59 g/mol
LogP5.20
Rot. Bonds5

About (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate

(1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate (PubChem CID 18336237) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
PubChem CID18336237
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)CCCCC1
InChIInChI=1S/C25H40O3/c1-4-25(8-6-5-7-9-25)28-22(27)13-21(26)19-10-16-11-20(19)24-18-12-17(23(16)24)14(2)15(18)3/h14-21,23-24,26H,4-13H2,1-3H3
InChIKeyORZJBCYKUCJWLV-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

(5,5,5-Trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58640840
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58861680
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
CID 91598192
2-[(4,5-Dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate
CID 159662695
(1-Cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336201
(1-Ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336204
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(2-Ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336215
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336218
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336219
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336222
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336223

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The IUPAC name of (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate (CID 18336237) is (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The canonical SMILES for (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate is CCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The InChIKey is ORZJBCYKUCJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-4-25(8-6-5-7-9-25)28-22(27)13-21(26)19-10-16-11-20(19)24-18-12-17(23(16)24)14(2)15(18)3/h14-21,23-24,26H,4-13H2,1-3H3.
What are the key properties of (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
(1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate has a molecular weight of 388.59 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate is sourced from PubChem (CID 18336237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).