2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol

C21H30O2 — CID 30219

IUPAC2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3
InChIKeyUVOLYTDXHDXWJU-UHFFFAOYSA-N
MW314.47 g/mol
LogP6.04
Rot. Bonds7

About 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol

2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol (PubChem CID 30219) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
PubChem CID30219
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3
InChIKeyUVOLYTDXHDXWJU-UHFFFAOYSA-N
XLogP6.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol (CID 30219) is 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol is CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol?
The InChIKey is UVOLYTDXHDXWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol?
2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol has a molecular weight of 314.47 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol is sourced from PubChem (CID 30219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).