(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate

C28H40O5 — CID 159929379

IUPAC(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(O)cc1.CCC1(OC(=O)C(C)C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H28O2.C10H12O3/c1-4-18(20-17(19)10(2)3)9-13-8-14(18)16-12-6-5-11(7-12)15(13)16;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h10-16H,4-9H2,1-3H3;3-7,11H,1-2H3
InChIKeyNZLBYZDBBAEOBN-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.99
Rot. Bonds5

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate (PubChem CID 159929379) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate
PubChem CID159929379
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(O)cc1.CCC1(OC(=O)C(C)C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H28O2.C10H12O3/c1-4-18(20-17(19)10(2)3)9-13-8-14(18)16-12-6-5-11(7-12)15(13)16;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h10-16H,4-9H2,1-3H3;3-7,11H,1-2H3
InChIKeyNZLBYZDBBAEOBN-UHFFFAOYSA-N
XLogP5.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate
CID 135271641
4-ethoxy-4-ethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 90005074
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
CID 170686601
(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
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
CID 153487973
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
CID 159644310
6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 158271464
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 159275303
2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160826823
tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 161318282
5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 139447494

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate?
The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate (CID 159929379) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate?
The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc(O)cc1.CCC1(OC(=O)C(C)C)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate?
The InChIKey is NZLBYZDBBAEOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C10H12O3/c1-4-18(20-17(19)10(2)3)9-13-8-14(18)16-12-6-5-11(7-12)15(13)16;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h10-16H,4-9H2,1-3H3;3-7,11H,1-2H3.
What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate?
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate has a molecular weight of 456.62 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate is sourced from PubChem (CID 159929379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).