bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate

C42H56O10 — CID 58220409

IUPACbis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
SMILESO=C(Oc1ccc(OCCCCOCC2CCC3OC3C2)cc1)C1CCC(C(=O)Oc2ccc(OCCCCOCC3CCC4OC4C3)cc2)CC1
InChIInChI=1S/C42H56O10/c43-41(49-35-15-11-33(12-16-35)47-23-3-1-21-45-27-29-5-19-37-39(25-29)51-37)31-7-9-32(10-8-31)42(44)50-36-17-13-34(14-18-36)48-24-4-2-22-46-28-30-6-20-38-40(26-30)52-38/h11-18,29-32,37-40H,1-10,19-28H2
InChIKeyORTZDUAWVRCGGJ-UHFFFAOYSA-N
MW720.90 g/mol
LogP7.49
Rot. Bonds20

About bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate

bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 58220409) has the molecular formula C42H56O10 and a molecular weight of 720.90 g/mol. Its IUPAC name is bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID58220409
Molecular FormulaC42H56O10
Molecular Weight720.90 g/mol
Exact Mass720.39
IUPAC Namebis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
SMILESO=C(Oc1ccc(OCCCCOCC2CCC3OC3C2)cc1)C1CCC(C(=O)Oc2ccc(OCCCCOCC3CCC4OC4C3)cc2)CC1
InChIInChI=1S/C42H56O10/c43-41(49-35-15-11-33(12-16-35)47-23-3-1-21-45-27-29-5-19-37-39(25-29)51-37)31-7-9-32(10-8-31)42(44)50-36-17-13-34(14-18-36)48-24-4-2-22-46-28-30-6-20-38-40(26-30)52-38/h11-18,29-32,37-40H,1-10,19-28H2
InChIKeyORTZDUAWVRCGGJ-UHFFFAOYSA-N
XLogP7.49
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220286
[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220368
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220405
[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate
CID 58453573
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
CID 58453477
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220390
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate (CID 58220409) is bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate is O=C(Oc1ccc(OCCCCOCC2CCC3OC3C2)cc1)C1CCC(C(=O)Oc2ccc(OCCCCOCC3CCC4OC4C3)cc2)CC1.
What is the InChIKey of bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is ORTZDUAWVRCGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O10/c43-41(49-35-15-11-33(12-16-35)47-23-3-1-21-45-27-29-5-19-37-39(25-29)51-37)31-7-9-32(10-8-31)42(44)50-36-17-13-34(14-18-36)48-24-4-2-22-46-28-30-6-20-38-40(26-30)52-38/h11-18,29-32,37-40H,1-10,19-28H2.
What are the key properties of bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate?
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 720.90 g/mol, XLogP of 7.49, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 58220409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).