6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate

C31H38O7 — CID 132990681

IUPAC6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate
SMILESO=C(OCCCCCCO)c1cc(OCCOCc2ccccc2)cc(OCCOCc2ccccc2)c1
InChIInChI=1S/C31H38O7/c32-15-9-1-2-10-16-38-31(33)28-21-29(36-19-17-34-24-26-11-5-3-6-12-26)23-30(22-28)37-20-18-35-25-27-13-7-4-8-14-27/h3-8,11-14,21-23,32H,1-2,9-10,15-20,24-25H2
InChIKeyRMHNAHMSHHNDOG-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.59
Rot. Bonds19

About 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate

6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate (PubChem CID 132990681) has the molecular formula C31H38O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate.

Molecular Properties

Compound Name6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate
PubChem CID132990681
Molecular FormulaC31H38O7
Molecular Weight522.64 g/mol
Exact Mass522.26
IUPAC Name6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate
SMILESO=C(OCCCCCCO)c1cc(OCCOCc2ccccc2)cc(OCCOCc2ccccc2)c1
InChIInChI=1S/C31H38O7/c32-15-9-1-2-10-16-38-31(33)28-21-29(36-19-17-34-24-26-11-5-3-6-12-26)23-30(22-28)37-20-18-35-25-27-13-7-4-8-14-27/h3-8,11-14,21-23,32H,1-2,9-10,15-20,24-25H2
InChIKeyRMHNAHMSHHNDOG-UHFFFAOYSA-N
XLogP5.59
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 146540375
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
CID 68504536
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
3-[[3,5-bis[3-[[3,5-bis(phenylmethoxy)phenyl]methoxy]propoxy]phenyl]methoxy]propan-1-ol
CID 100984573
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[2-[2-(2-methoxyethoxy)-1-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166142835
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate?
The IUPAC name of 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate (CID 132990681) is 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate.
What is the SMILES notation for 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate?
The canonical SMILES for 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate is O=C(OCCCCCCO)c1cc(OCCOCc2ccccc2)cc(OCCOCc2ccccc2)c1.
What is the InChIKey of 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate?
The InChIKey is RMHNAHMSHHNDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O7/c32-15-9-1-2-10-16-38-31(33)28-21-29(36-19-17-34-24-26-11-5-3-6-12-26)23-30(22-28)37-20-18-35-25-27-13-7-4-8-14-27/h3-8,11-14,21-23,32H,1-2,9-10,15-20,24-25H2.
What are the key properties of 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate?
6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate has a molecular weight of 522.64 g/mol, XLogP of 5.59, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate is sourced from PubChem (CID 132990681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).