[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate

C30H34O6 — CID 138718417

IUPAC[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
SMILESCC(C)CCC[C@H](C)CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H34O6/c1-21(2)5-4-6-22(3)19-20-34-26-13-7-23(8-14-26)29(32)35-27-15-9-24(10-16-27)30(33)36-28-17-11-25(31)12-18-28/h7-18,21-22,31H,4-6,19-20H2,1-3H3/t22-/m0/s1
InChIKeyZYPOBTSNSFXSTQ-QFIPXVFZSA-N
MW490.60 g/mol
LogP7.06
Rot. Bonds12

About [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate

[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate (PubChem CID 138718417) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate.

Molecular Properties

Compound Name[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
PubChem CID138718417
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
SMILESCC(C)CCC[C@H](C)CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H34O6/c1-21(2)5-4-6-22(3)19-20-34-26-13-7-23(8-14-26)29(32)35-27-15-9-24(10-16-27)30(33)36-28-17-11-25(31)12-18-28/h7-18,21-22,31H,4-6,19-20H2,1-3H3/t22-/m0/s1
InChIKeyZYPOBTSNSFXSTQ-QFIPXVFZSA-N
XLogP7.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate with MolForge

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Related Compounds

[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
CID 102470579
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
4-[5-(4-hydroxyphenoxy)-3-methylpentoxy]phenol
CID 20548958
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol
CID 11259293
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate?
The IUPAC name of [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate (CID 138718417) is [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate.
What is the SMILES notation for [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate?
The canonical SMILES for [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate is CC(C)CCC[C@H](C)CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate?
The InChIKey is ZYPOBTSNSFXSTQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34O6/c1-21(2)5-4-6-22(3)19-20-34-26-13-7-23(8-14-26)29(32)35-27-15-9-24(10-16-27)30(33)36-28-17-11-25(31)12-18-28/h7-18,21-22,31H,4-6,19-20H2,1-3H3/t22-/m0/s1.
What are the key properties of [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate?
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate has a molecular weight of 490.60 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate is sourced from PubChem (CID 138718417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).