2-(1-adamantyl)hexan-2-yl prop-2-enoate

C19H30O2 — CID 22090692

IUPAC2-(1-adamantyl)hexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O2/c1-4-6-7-18(3,21-17(20)5-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h5,14-16H,2,4,6-13H2,1,3H3
InChIKeyVWTBBAIBXOGABN-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.88
Rot. Bonds6

About 2-(1-adamantyl)hexan-2-yl prop-2-enoate

2-(1-adamantyl)hexan-2-yl prop-2-enoate (PubChem CID 22090692) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-(1-adamantyl)hexan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)hexan-2-yl prop-2-enoate
PubChem CID22090692
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-(1-adamantyl)hexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O2/c1-4-6-7-18(3,21-17(20)5-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h5,14-16H,2,4,6-13H2,1,3H3
InChIKeyVWTBBAIBXOGABN-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.88
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 2-(1-adamantyl)hexan-2-yl prop-2-enoate?
The IUPAC name of 2-(1-adamantyl)hexan-2-yl prop-2-enoate (CID 22090692) is 2-(1-adamantyl)hexan-2-yl prop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)hexan-2-yl prop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)hexan-2-yl prop-2-enoate is C=CC(=O)OC(C)(CCCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)hexan-2-yl prop-2-enoate?
The InChIKey is VWTBBAIBXOGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-6-7-18(3,21-17(20)5-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h5,14-16H,2,4,6-13H2,1,3H3.
What are the key properties of 2-(1-adamantyl)hexan-2-yl prop-2-enoate?
2-(1-adamantyl)hexan-2-yl prop-2-enoate has a molecular weight of 290.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)hexan-2-yl prop-2-enoate is sourced from PubChem (CID 22090692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).