(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate

C26H42O2 — CID 91080885

IUPAC(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2)C(C)(C)C
InChIInChI=1S/C26H42O2/c1-14(2)13-25(6,24(3,4)5)23(27)28-26(7)16-11-18-17-8-15-9-20(18)22(26)21(10-15)19(17)12-16/h14-22H,8-13H2,1-7H3
InChIKeyXGESUUOIAJYVKU-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.33
Rot. Bonds4

About (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate

(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 91080885) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID91080885
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2)C(C)(C)C
InChIInChI=1S/C26H42O2/c1-14(2)13-25(6,24(3,4)5)23(27)28-26(7)16-11-18-17-8-15-9-20(18)22(26)21(10-15)19(17)12-16/h14-22H,8-13H2,1-7H3
InChIKeyXGESUUOIAJYVKU-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 123331394
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
3-silylpropyl 2-tert-butyl-2,4-dimethylpentanoate
CID 123384477
(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(2-oxopyrrolidin-1-yl)pentanoate
CID 20710380
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
3,3-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 58143174
(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
CID 126663985
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 137436474
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate (CID 91080885) is (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate is CC(C)CC(C)(C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2)C(C)(C)C.
What is the InChIKey of (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is XGESUUOIAJYVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-14(2)13-25(6,24(3,4)5)23(27)28-26(7)16-11-18-17-8-15-9-20(18)22(26)21(10-15)19(17)12-16/h14-22H,8-13H2,1-7H3.
What are the key properties of (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate?
(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 386.62 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 91080885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).