3-prop-1-ynyl-2,4-dihydrochromen-3-ol

C12H12O2 — CID 130605047

IUPAC3-prop-1-ynyl-2,4-dihydrochromen-3-ol
SMILESCC#CC1(O)COc2ccccc2C1
InChIInChI=1S/C12H12O2/c1-2-7-12(13)8-10-5-3-4-6-11(10)14-9-12/h3-6,13H,8-9H2,1H3
InChIKeyYTDHAVBRJGFSLI-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.38
Rot. Bonds

About 3-prop-1-ynyl-2,4-dihydrochromen-3-ol

3-prop-1-ynyl-2,4-dihydrochromen-3-ol (PubChem CID 130605047) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-prop-1-ynyl-2,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name3-prop-1-ynyl-2,4-dihydrochromen-3-ol
PubChem CID130605047
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-prop-1-ynyl-2,4-dihydrochromen-3-ol
SMILESCC#CC1(O)COc2ccccc2C1
InChIInChI=1S/C12H12O2/c1-2-7-12(13)8-10-5-3-4-6-11(10)14-9-12/h3-6,13H,8-9H2,1H3
InChIKeyYTDHAVBRJGFSLI-UHFFFAOYSA-N
XLogP1.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-2,4-dihydrochromen-3-ol
CID 163222084
3-methyl-2,4-dihydrochromen-3-ol
CID 71345229
[(3R)-3-methyl-2,4-dihydrochromen-3-yl]methanol
CID 132962049
3-ethyl-2,4-dihydrochromene-3-carbonitrile
CID 65409375
3-bromo-2,4-dihydrochromene-3-carbonitrile
CID 131107497
3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 79136294
3-amino-2,4-dihydrochromene-3-carbonitrile;hydrochloride
CID 122164502
3-(methylamino)-2,4-dihydrochromene-3-carboxamide
CID 130605065
3-benzyl-2,4-dihydrochromen-3-amine
CID 65422673
3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile
CID 79133030
3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile
CID 79116167
3-methoxy-2,4-dihydrochromene-3-carbaldehyde
CID 130631253

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-ynyl-2,4-dihydrochromen-3-ol?
The IUPAC name of 3-prop-1-ynyl-2,4-dihydrochromen-3-ol (CID 130605047) is 3-prop-1-ynyl-2,4-dihydrochromen-3-ol.
What is the SMILES notation for 3-prop-1-ynyl-2,4-dihydrochromen-3-ol?
The canonical SMILES for 3-prop-1-ynyl-2,4-dihydrochromen-3-ol is CC#CC1(O)COc2ccccc2C1.
What is the InChIKey of 3-prop-1-ynyl-2,4-dihydrochromen-3-ol?
The InChIKey is YTDHAVBRJGFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-7-12(13)8-10-5-3-4-6-11(10)14-9-12/h3-6,13H,8-9H2,1H3.
What are the key properties of 3-prop-1-ynyl-2,4-dihydrochromen-3-ol?
3-prop-1-ynyl-2,4-dihydrochromen-3-ol has a molecular weight of 188.23 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-ynyl-2,4-dihydrochromen-3-ol is sourced from PubChem (CID 130605047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).