3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol

C16H20O4 — CID 69265540

IUPAC3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol
SMILESCOc1ccc(CC#CO)cc1CC1COC(C)(C)O1
InChIInChI=1S/C16H20O4/c1-16(2)19-11-14(20-16)10-13-9-12(5-4-8-17)6-7-15(13)18-3/h6-7,9,14,17H,5,10-11H2,1-3H3
InChIKeyBVBQHLCMSJEABO-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.27
Rot. Bonds4

About 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol

3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol (PubChem CID 69265540) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol
PubChem CID69265540
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol
SMILESCOc1ccc(CC#CO)cc1CC1COC(C)(C)O1
InChIInChI=1S/C16H20O4/c1-16(2)19-11-14(20-16)10-13-9-12(5-4-8-17)6-7-15(13)18-3/h6-7,9,14,17H,5,10-11H2,1-3H3
InChIKeyBVBQHLCMSJEABO-UHFFFAOYSA-N
XLogP2.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]pyridine
CID 59727716
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 107386627
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline
CID 59352968
methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
CID 70475171
methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
CID 172820946
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 14256207
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate
CID 87758988
(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid
CID 70475085
1-[4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxy-N-methylanilino]piperidin-1-yl]ethanone
CID 59727908
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 104787578
[2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 139790242

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol?
The IUPAC name of 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol (CID 69265540) is 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol.
What is the SMILES notation for 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol?
The canonical SMILES for 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol is COc1ccc(CC#CO)cc1CC1COC(C)(C)O1.
What is the InChIKey of 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol?
The InChIKey is BVBQHLCMSJEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2)19-11-14(20-16)10-13-9-12(5-4-8-17)6-7-15(13)18-3/h6-7,9,14,17H,5,10-11H2,1-3H3.
What are the key properties of 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol?
3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol has a molecular weight of 276.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol is sourced from PubChem (CID 69265540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).