[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate

C19H32O3 — CID 59204150

IUPAC[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(OC1CC2CC1C1CCCC21)C(C)C
InChIInChI=1S/C19H32O3/c1-5-12(4)18(20)22-19(11(2)3)21-17-10-13-9-16(17)15-8-6-7-14(13)15/h11-17,19H,5-10H2,1-4H3
InChIKeyDETNISKBNMIKDM-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.40
Rot. Bonds6

About [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate

[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate (PubChem CID 59204150) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate
PubChem CID59204150
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(OC1CC2CC1C1CCCC21)C(C)C
InChIInChI=1S/C19H32O3/c1-5-12(4)18(20)22-19(11(2)3)21-17-10-13-9-16(17)15-8-6-7-14(13)15/h11-17,19H,5-10H2,1-4H3
InChIKeyDETNISKBNMIKDM-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(8S)-8-propan-2-yloxytricyclo[5.2.1.02,6]decane
CID 144560976
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893
8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
CID 176874113
8-tricyclo[5.2.1.02,6]decanyloxymethyl acetate
CID 58944299
(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 91268785
2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol
CID 123673704
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
CID 177111661
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
2-tert-butyl-2,4,4-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-1-ol
CID 123861647
1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane
CID 71135606
1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
CID 171598031
8-(3,4,4-trimethylpent-1-en-2-yloxy)tricyclo[5.2.1.02,6]decane
CID 123684704

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate?
The IUPAC name of [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate (CID 59204150) is [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate.
What is the SMILES notation for [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate?
The canonical SMILES for [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate is CCC(C)C(=O)OC(OC1CC2CC1C1CCCC21)C(C)C.
What is the InChIKey of [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate?
The InChIKey is DETNISKBNMIKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-12(4)18(20)22-19(11(2)3)21-17-10-13-9-16(17)15-8-6-7-14(13)15/h11-17,19H,5-10H2,1-4H3.
What are the key properties of [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate?
[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate has a molecular weight of 308.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate is sourced from PubChem (CID 59204150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).