1-adamantyl 4-hydroxy-2-methylpent-2-enoate

C16H24O3 — CID 174796752

IUPAC1-adamantyl 4-hydroxy-2-methylpent-2-enoate
SMILESCC(=CC(C)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O3/c1-10(3-11(2)17)15(18)19-16-7-12-4-13(8-16)6-14(5-12)9-16/h3,11-14,17H,4-9H2,1-2H3
InChIKeySIHOPMCCERMXAT-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.83
Rot. Bonds3

About 1-adamantyl 4-hydroxy-2-methylpent-2-enoate

1-adamantyl 4-hydroxy-2-methylpent-2-enoate (PubChem CID 174796752) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-adamantyl 4-hydroxy-2-methylpent-2-enoate.

Molecular Properties

Compound Name1-adamantyl 4-hydroxy-2-methylpent-2-enoate
PubChem CID174796752
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name1-adamantyl 4-hydroxy-2-methylpent-2-enoate
SMILESCC(=CC(C)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O3/c1-10(3-11(2)17)15(18)19-16-7-12-4-13(8-16)6-14(5-12)9-16/h3,11-14,17H,4-9H2,1-2H3
InChIKeySIHOPMCCERMXAT-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.83
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 2,4-dimethylpent-2-enoate
CID 68531098
6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid
CID 141494161
1-adamantyl 7-methoxy-2-methylhept-2-enoate
CID 67174955
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
CID 54181977
1-adamantyl 2,2-difluoroacetate
CID 58225853
4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate
CID 54005363
N-(1-adamantyloxy)acetamide
CID 87737951
1-adamantyl 2-trimethylsilyloxyprop-2-enoate
CID 139758849
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 4-hydroxy-2-methylpent-2-enoate?
The IUPAC name of 1-adamantyl 4-hydroxy-2-methylpent-2-enoate (CID 174796752) is 1-adamantyl 4-hydroxy-2-methylpent-2-enoate.
What is the SMILES notation for 1-adamantyl 4-hydroxy-2-methylpent-2-enoate?
The canonical SMILES for 1-adamantyl 4-hydroxy-2-methylpent-2-enoate is CC(=CC(C)O)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 4-hydroxy-2-methylpent-2-enoate?
The InChIKey is SIHOPMCCERMXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(3-11(2)17)15(18)19-16-7-12-4-13(8-16)6-14(5-12)9-16/h3,11-14,17H,4-9H2,1-2H3.
What are the key properties of 1-adamantyl 4-hydroxy-2-methylpent-2-enoate?
1-adamantyl 4-hydroxy-2-methylpent-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 4-hydroxy-2-methylpent-2-enoate is sourced from PubChem (CID 174796752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).