6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol

C22H38O7 — CID 175039326

IUPAC6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCOc1ccc(COCC(O)C(O)C(O)C(O)CO)cc1
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-13-29-18-11-9-17(10-12-18)15-28-16-20(25)22(27)21(26)19(24)14-23/h9-12,19-27H,2-8,13-16H2,1H3
InChIKeyCVJKNXHSHFPIKT-UHFFFAOYSA-N
MW414.54 g/mol
LogP1.77
Rot. Bonds17

About 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol

6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol (PubChem CID 175039326) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
PubChem CID175039326
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCOc1ccc(COCC(O)C(O)C(O)C(O)CO)cc1
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-13-29-18-11-9-17(10-12-18)15-28-16-20(25)22(27)21(26)19(24)14-23/h9-12,19-27H,2-8,13-16H2,1H3
InChIKeyCVJKNXHSHFPIKT-UHFFFAOYSA-N
XLogP1.77
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[(4-hexadecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 24748856
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
bis(4-octoxyphenyl)methanol
CID 139262063
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 24749146
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
4-octadecoxyphenol
CID 22179059

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol (CID 175039326) is 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol is CCCCCCCCCOc1ccc(COCC(O)C(O)C(O)C(O)CO)cc1.
What is the InChIKey of 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is CVJKNXHSHFPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-13-29-18-11-9-17(10-12-18)15-28-16-20(25)22(27)21(26)19(24)14-23/h9-12,19-27H,2-8,13-16H2,1H3.
What are the key properties of 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 414.54 g/mol, XLogP of 1.77, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 175039326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).