2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate

C39H70O8 — CID 102270700

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCOCCOCCOCCO)c1
InChIInChI=1S/C39H70O8/c1-3-5-7-9-11-13-15-17-19-21-24-45-37-33-36(39(41)47-32-31-44-30-29-43-28-27-42-26-23-40)34-38(35-37)46-25-22-20-18-16-14-12-10-8-6-4-2/h33-35,40H,3-32H2,1-2H3
InChIKeyQCHGCFYAJPSSHU-UHFFFAOYSA-N
MW666.98 g/mol
LogP9.48
Rot. Bonds36

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate (PubChem CID 102270700) has the molecular formula C39H70O8 and a molecular weight of 666.98 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
PubChem CID102270700
Molecular FormulaC39H70O8
Molecular Weight666.98 g/mol
Exact Mass666.51
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCOCCOCCOCCO)c1
InChIInChI=1S/C39H70O8/c1-3-5-7-9-11-13-15-17-19-21-24-45-37-33-36(39(41)47-32-31-44-30-29-43-28-27-42-26-23-40)34-38(35-37)46-25-22-20-18-16-14-12-10-8-6-4-2/h33-35,40H,3-32H2,1-2H3
InChIKeyQCHGCFYAJPSSHU-UHFFFAOYSA-N
XLogP9.48
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102411642
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
3,5-di(pentadecoxy)benzamide
CID 69275649
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate (CID 102270700) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCOCCOCCOCCO)c1.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate?
The InChIKey is QCHGCFYAJPSSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O8/c1-3-5-7-9-11-13-15-17-19-21-24-45-37-33-36(39(41)47-32-31-44-30-29-43-28-27-42-26-23-40)34-38(35-37)46-25-22-20-18-16-14-12-10-8-6-4-2/h33-35,40H,3-32H2,1-2H3.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate has a molecular weight of 666.98 g/mol, XLogP of 9.48, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate is sourced from PubChem (CID 102270700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).