[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate

C40H56O7 — CID 101250710

IUPAC[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCOCC(C)(CO)CO)cc3)cc2)cc1
InChIInChI=1S/C40H56O7/c1-3-4-5-6-7-8-9-13-28-46-37-23-19-35(20-24-37)39(43)47-38-25-17-34(18-26-38)33-15-21-36(22-16-33)45-29-14-11-10-12-27-44-32-40(2,30-41)31-42/h15-26,41-42H,3-14,27-32H2,1-2H3
InChIKeyVLBGVRGWWNANKO-UHFFFAOYSA-N
MW648.88 g/mol
LogP9.04
Rot. Bonds25

About [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate

[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate (PubChem CID 101250710) has the molecular formula C40H56O7 and a molecular weight of 648.88 g/mol. Its IUPAC name is [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate
PubChem CID101250710
Molecular FormulaC40H56O7
Molecular Weight648.88 g/mol
Exact Mass648.40
IUPAC Name[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCOCC(C)(CO)CO)cc3)cc2)cc1
InChIInChI=1S/C40H56O7/c1-3-4-5-6-7-8-9-13-28-46-37-23-19-35(20-24-37)39(43)47-38-25-17-34(18-26-38)33-15-21-36(22-16-33)45-29-14-11-10-12-27-44-32-40(2,30-41)31-42/h15-26,41-42H,3-14,27-32H2,1-2H3
InChIKeyVLBGVRGWWNANKO-UHFFFAOYSA-N
XLogP9.04
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate (CID 101250710) is [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCOCC(C)(CO)CO)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate?
The InChIKey is VLBGVRGWWNANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O7/c1-3-4-5-6-7-8-9-13-28-46-37-23-19-35(20-24-37)39(43)47-38-25-17-34(18-26-38)33-15-21-36(22-16-33)45-29-14-11-10-12-27-44-32-40(2,30-41)31-42/h15-26,41-42H,3-14,27-32H2,1-2H3.
What are the key properties of [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate?
[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate has a molecular weight of 648.88 g/mol, XLogP of 9.04, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 101250710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).