2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol

C21H30O2 — CID 143003758

IUPAC2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(CCCC=C(C)C)=CC2
InChIInChI=1S/C21H30O2/c1-4-5-6-10-17-14-20(22)19-13-12-18(23-21(19)15-17)11-8-7-9-16(2)3/h9,12,14-15,22H,4-8,10-11,13H2,1-3H3
InChIKeyPHRGHPAZVJZVRD-UHFFFAOYSA-N
MW314.47 g/mol
LogP6.08
Rot. Bonds8

About 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol

2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol (PubChem CID 143003758) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol.

Molecular Properties

Compound Name2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol
PubChem CID143003758
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(CCCC=C(C)C)=CC2
InChIInChI=1S/C21H30O2/c1-4-5-6-10-17-14-20(22)19-13-12-18(23-21(19)15-17)11-8-7-9-16(2)3/h9,12,14-15,22H,4-8,10-11,13H2,1-3H3
InChIKeyPHRGHPAZVJZVRD-UHFFFAOYSA-N
XLogP6.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.08
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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Related Compounds

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CID 131983359
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CID 154673208
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2-methyl-2-(4-methylpent-3-enyl)-7-propyl-3,4-dihydrochromen-5-ol
CID 142555224
5-hexylbenzene-1,2,3-triol
CID 54026211
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
CID 167459407
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
CID 175718629
CID 175718629
2,6-diethyl-4-pentylphenol
CID 66879488
2-methylhenicos-2-ene;dihydrobromide
CID 175068359
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 163298668

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol?
The IUPAC name of 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol (CID 143003758) is 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol.
What is the SMILES notation for 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol?
The canonical SMILES for 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol is CCCCCc1cc(O)c2c(c1)OC(CCCC=C(C)C)=CC2.
What is the InChIKey of 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol?
The InChIKey is PHRGHPAZVJZVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-5-6-10-17-14-20(22)19-13-12-18(23-21(19)15-17)11-8-7-9-16(2)3/h9,12,14-15,22H,4-8,10-11,13H2,1-3H3.
What are the key properties of 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol?
2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol has a molecular weight of 314.47 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol is sourced from PubChem (CID 143003758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).