propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate

C42H76O4 — CID 57356744

IUPACpropan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)OC(C)C)C(C=CCCCCCCCC(=O)OC(C)C)C1CCCCCC
InChIInChI=1S/C42H76O4/c1-7-9-11-21-27-37-33-34-38(28-22-17-16-20-26-32-42(44)46-36(5)6)40(39(37)29-23-12-10-8-2)30-24-18-14-13-15-19-25-31-41(43)45-35(3)4/h24,30,33-40H,7-23,25-29,31-32H2,1-6H3
InChIKeyBFZNCPXNOGIELB-UHFFFAOYSA-N
MW645.07 g/mol
LogP12.88
Rot. Bonds29

About propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate

propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate (PubChem CID 57356744) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate.

Molecular Properties

Compound Namepropan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate
PubChem CID57356744
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Namepropan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)OC(C)C)C(C=CCCCCCCCC(=O)OC(C)C)C1CCCCCC
InChIInChI=1S/C42H76O4/c1-7-9-11-21-27-37-33-34-38(28-22-17-16-20-26-32-42(44)46-36(5)6)40(39(37)29-23-12-10-8-2)30-24-18-14-13-15-19-25-31-41(43)45-35(3)4/h24,30,33-40H,7-23,25-29,31-32H2,1-6H3
InChIKeyBFZNCPXNOGIELB-UHFFFAOYSA-N
XLogP12.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate?
The IUPAC name of propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate (CID 57356744) is propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate.
What is the SMILES notation for propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate?
The canonical SMILES for propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate is CCCCCCC1C=CC(CCCCCCCC(=O)OC(C)C)C(C=CCCCCCCCC(=O)OC(C)C)C1CCCCCC.
What is the InChIKey of propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate?
The InChIKey is BFZNCPXNOGIELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O4/c1-7-9-11-21-27-37-33-34-38(28-22-17-16-20-26-32-42(44)46-36(5)6)40(39(37)29-23-12-10-8-2)30-24-18-14-13-15-19-25-31-41(43)45-35(3)4/h24,30,33-40H,7-23,25-29,31-32H2,1-6H3.
What are the key properties of propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate?
propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate has a molecular weight of 645.07 g/mol, XLogP of 12.88, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate is sourced from PubChem (CID 57356744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).