7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol

C22H28O2 — CID 163298668

IUPAC7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
SMILESC#CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C22H28O2/c1-5-6-7-8-11-18-15-20(23)19-12-14-22(4,24-21(19)16-18)13-9-10-17(2)3/h1,10,12,14-16,23H,6-9,11,13H2,2-4H3
InChIKeyVEUIZQCGNRHMDH-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.65
Rot. Bonds7

About 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol

7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol (PubChem CID 163298668) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol.

Molecular Properties

Compound Name7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
PubChem CID163298668
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
SMILESC#CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C22H28O2/c1-5-6-7-8-11-18-15-20(23)19-12-14-22(4,24-21(19)16-18)13-9-10-17(2)3/h1,10,12,14-16,23H,6-9,11,13H2,2-4H3
InChIKeyVEUIZQCGNRHMDH-UHFFFAOYSA-N
XLogP5.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol;2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol;2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 157227959
(2R)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
CID 134968550
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
CID 163016024
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
(2R)-2-[(3E)-7-hydroxy-4,8-dimethylnona-3,8-dienyl]-2,7-dimethylchromen-5-ol
CID 10043035
(2R)-2-[(3S)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromen-5-ol
CID 162946144
(2S,3S,4R,5R)-6-[7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]oxy-5-(hydroxymethyl)oxane-2,3,4-triol
CID 163298716
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol;2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 161370734
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161

Frequently Asked Questions

What is the IUPAC name of 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol?
The IUPAC name of 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol (CID 163298668) is 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol.
What is the SMILES notation for 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol?
The canonical SMILES for 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol is C#CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2.
What is the InChIKey of 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol?
The InChIKey is VEUIZQCGNRHMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-5-6-7-8-11-18-15-20(23)19-12-14-22(4,24-21(19)16-18)13-9-10-17(2)3/h1,10,12,14-16,23H,6-9,11,13H2,2-4H3.
What are the key properties of 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol?
7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol has a molecular weight of 324.46 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol is sourced from PubChem (CID 163298668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).