4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate

C14H20O3 — CID 67964667

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
SMILESO=C(CO)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20O3/c15-6-12(16)17-11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-15H,1-6H2
InChIKeyIJVAKSHNMWEBKR-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.59
Rot. Bonds2

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate (PubChem CID 67964667) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
PubChem CID67964667
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
SMILESO=C(CO)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20O3/c15-6-12(16)17-11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-15H,1-6H2
InChIKeyIJVAKSHNMWEBKR-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.59
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

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate
CID 21360355
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
[2-oxo-2-(3-tricyclo[5.2.1.02,6]decanyloxy)ethyl] 2-hydroxyacetate
CID 66854914
3,5-diethyl-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxycarbonyl)cyclopentane-1-carboxylic acid
CID 54219643
[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 117070315
[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 125035363
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethoxy]ethyl prop-2-enoate
CID 66595926

Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate (CID 67964667) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate is O=C(CO)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate?
The InChIKey is IJVAKSHNMWEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c15-6-12(16)17-11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-15H,1-6H2.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate has a molecular weight of 236.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate is sourced from PubChem (CID 67964667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).