4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol

C15H26O3 — CID 70420690

IUPAC4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol
SMILESCCCCCC(CO)CCC(O)C1=COCC=C1
InChIInChI=1S/C15H26O3/c1-2-3-4-6-13(11-16)8-9-15(17)14-7-5-10-18-12-14/h5,7,12-13,15-17H,2-4,6,8-11H2,1H3
InChIKeyHXLCWIAYWFXTJC-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.79
Rot. Bonds9

About 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol

4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol (PubChem CID 70420690) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol.

Molecular Properties

Compound Name4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol
PubChem CID70420690
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol
SMILESCCCCCC(CO)CCC(O)C1=COCC=C1
InChIInChI=1S/C15H26O3/c1-2-3-4-6-13(11-16)8-9-15(17)14-7-5-10-18-12-14/h5,7,12-13,15-17H,2-4,6,8-11H2,1H3
InChIKeyHXLCWIAYWFXTJC-UHFFFAOYSA-N
XLogP2.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(1S,5S)-3-[(E)-2-methoxyethenyl]-5-methylcyclohex-2-en-1-ol
CID 11062798
(1S,5S)-3-[(E)-2-ethoxyethenyl]-5-ethylcyclohex-2-en-1-ol
CID 11333059
3,4-Dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
CID 129848399
6,6,6-Trifluoro-1-(6-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)hexan-3-ol
CID 152494308
(1R,5R)-3-[(E)-2-methoxyethenyl]-5-methylcyclohex-2-en-1-ol
CID 102305765
1-[6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol
CID 14851404
1-[(1R,6R)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol
CID 14851405
1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol
CID 14851406
4-(4-Methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-ol
CID 19034376
1-[6-(5-Hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentane-1,5-diol
CID 53679251

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol?
The IUPAC name of 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol (CID 70420690) is 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol.
What is the SMILES notation for 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol?
The canonical SMILES for 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol is CCCCCC(CO)CCC(O)C1=COCC=C1.
What is the InChIKey of 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol?
The InChIKey is HXLCWIAYWFXTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-2-3-4-6-13(11-16)8-9-15(17)14-7-5-10-18-12-14/h5,7,12-13,15-17H,2-4,6,8-11H2,1H3.
What are the key properties of 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol?
4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol has a molecular weight of 254.37 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-(2H-pyran-5-yl)pentane-1,5-diol is sourced from PubChem (CID 70420690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).