(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate

C17H26O3 — CID 58734530

IUPAC(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(CCC)C2CC3CC1CC(OC)(C3)C2
InChIInChI=1S/C17H26O3/c1-4-6-17(20-15(18)5-2)13-7-12-8-14(17)11-16(9-12,10-13)19-3/h5,12-14H,2,4,6-11H2,1,3H3
InChIKeyBJLZTUFXRDKPCL-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.48
Rot. Bonds5

About (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate

(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate (PubChem CID 58734530) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
PubChem CID58734530
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(CCC)C2CC3CC1CC(OC)(C3)C2
InChIInChI=1S/C17H26O3/c1-4-6-17(20-15(18)5-2)13-7-12-8-14(17)11-16(9-12,10-13)19-3/h5,12-14H,2,4,6-11H2,1,3H3
InChIKeyBJLZTUFXRDKPCL-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate
CID 148770433
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
CID 58734760
(2-heptan-4-yl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-heptyl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-heptyl-5-methyl-2-adamantyl) prop-2-enoate;(2-hexan-2-yl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-hexan-2-yl-5-methyl-2-adamantyl) prop-2-enoate;(2-hexyl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-hexyl-5-methyl-2-adamantyl) prop-2-enoate
CID 158728245
2-(1-adamantyloxy)ethyl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) prop-2-enoate
CID 160859633
(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
1-methoxyadamantane
CID 584854
2-methyl-2-propyladamantan-1-ol;prop-2-enoic acid
CID 175218552
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate?
The IUPAC name of (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate (CID 58734530) is (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate?
The canonical SMILES for (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(CCC)C2CC3CC1CC(OC)(C3)C2.
What is the InChIKey of (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate?
The InChIKey is BJLZTUFXRDKPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-6-17(20-15(18)5-2)13-7-12-8-14(17)11-16(9-12,10-13)19-3/h5,12-14H,2,4,6-11H2,1,3H3.
What are the key properties of (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate?
(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-propyl-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 58734530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).