(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate

C17H26O2 — CID 58734607

IUPAC(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(C)C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C17H26O2/c1-5-15(18)19-17(11(2)3)13-6-12-7-14(17)10-16(4,8-12)9-13/h5,11-14H,1,6-10H2,2-4H3
InChIKeyPOVWUVLIUBBNSZ-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds3

About (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate

(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate (PubChem CID 58734607) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
PubChem CID58734607
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(C)C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C17H26O2/c1-5-15(18)19-17(11(2)3)13-6-12-7-14(17)10-16(4,8-12)9-13/h5,11-14H,1,6-10H2,2-4H3
InChIKeyPOVWUVLIUBBNSZ-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate (CID 58734607) is (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(C(C)C)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate?
The InChIKey is POVWUVLIUBBNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-15(18)19-17(11(2)3)13-6-12-7-14(17)10-16(4,8-12)9-13/h5,11-14H,1,6-10H2,2-4H3.
What are the key properties of (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate?
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 58734607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).