6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid

C17H24O4 — CID 141494161

IUPAC6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid
SMILESCC(=CCCC(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24O4/c1-11(3-2-4-15(18)19)16(20)21-17-8-12-5-13(9-17)7-14(6-12)10-17/h3,12-14H,2,4-10H2,1H3,(H,18,19)
InChIKeyAXPSQCNTROMOOT-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.31
Rot. Bonds5

About 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid

6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid (PubChem CID 141494161) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid
PubChem CID141494161
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid
SMILESCC(=CCCC(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24O4/c1-11(3-2-4-15(18)19)16(20)21-17-8-12-5-13(9-17)7-14(6-12)10-17/h3,12-14H,2,4-10H2,1H3,(H,18,19)
InChIKeyAXPSQCNTROMOOT-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl 7-methoxy-2-methylhept-2-enoate
CID 67174955
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
1-adamantyl 4-hydroxy-2-methylpent-2-enoate
CID 174796752
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
1-adamantyl 7-methoxy-2-methylideneheptanoate
CID 67174954
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
1-adamantyl undec-10-enoate
CID 139900272
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid?
The IUPAC name of 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid (CID 141494161) is 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid.
What is the SMILES notation for 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid?
The canonical SMILES for 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid is CC(=CCCC(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid?
The InChIKey is AXPSQCNTROMOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(3-2-4-15(18)19)16(20)21-17-8-12-5-13(9-17)7-14(6-12)10-17/h3,12-14H,2,4-10H2,1H3,(H,18,19).
What are the key properties of 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid?
6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid is sourced from PubChem (CID 141494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).