(5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate

C15H18O5 — CID 101334974

IUPAC(5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate
SMILESCOc1ccc(OC(=O)OCC#CC(C)(C)CO)cc1
InChIInChI=1S/C15H18O5/c1-15(2,11-16)9-4-10-19-14(17)20-13-7-5-12(18-3)6-8-13/h5-8,16H,10-11H2,1-3H3
InChIKeyASNATVHPKUGXKM-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.23
Rot. Bonds4

About (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate

(5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate (PubChem CID 101334974) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate.

Molecular Properties

Compound Name(5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate
PubChem CID101334974
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate
SMILESCOc1ccc(OC(=O)OCC#CC(C)(C)CO)cc1
InChIInChI=1S/C15H18O5/c1-15(2,11-16)9-4-10-19-14(17)20-13-7-5-12(18-3)6-8-13/h5-8,16H,10-11H2,1-3H3
InChIKeyASNATVHPKUGXKM-UHFFFAOYSA-N
XLogP2.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
(4-methoxyphenyl) N-(2-amino-2-methylpropyl)carbamate
CID 83824610
bis(4-methoxyphenyl) propanedioate
CID 12000137
ethyl N-(4-methoxyphenoxy)carbonyl-4,4-dimethyl-3-oxopentanimidate
CID 68586745
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate
CID 141312827
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
CID 54071151

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate?
The IUPAC name of (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate (CID 101334974) is (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate.
What is the SMILES notation for (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate?
The canonical SMILES for (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate is COc1ccc(OC(=O)OCC#CC(C)(C)CO)cc1.
What is the InChIKey of (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate?
The InChIKey is ASNATVHPKUGXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(2,11-16)9-4-10-19-14(17)20-13-7-5-12(18-3)6-8-13/h5-8,16H,10-11H2,1-3H3.
What are the key properties of (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate?
(5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate has a molecular weight of 278.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4,4-dimethylpent-2-ynyl) (4-methoxyphenyl) carbonate is sourced from PubChem (CID 101334974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).