butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane

C44H90O3 — CID 153370656

IUPACbutane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane
SMILESC=C(CCCCCC)OCC(CCCCCC)CCCCCCCC.CCCC.CCCCCCC(=O)OCC(C)CCCCCC
InChIInChI=1S/C24H48O.C16H32O2.C4H10/c1-5-8-11-14-15-18-21-24(20-17-13-10-7-3)22-25-23(4)19-16-12-9-6-2;1-4-6-8-10-12-15(3)14-18-16(17)13-11-9-7-5-2;1-3-4-2/h24H,4-22H2,1-3H3;15H,4-14H2,1-3H3;3-4H2,1-2H3
InChIKeyCHNRTFNMHLCXQG-UHFFFAOYSA-N
MW667.20 g/mol
LogP15.74
Rot. Bonds33

About butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane

butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane (PubChem CID 153370656) has the molecular formula C44H90O3 and a molecular weight of 667.20 g/mol. Its IUPAC name is butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane.

Molecular Properties

Compound Namebutane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane
PubChem CID153370656
Molecular FormulaC44H90O3
Molecular Weight667.20 g/mol
Exact Mass666.69
IUPAC Namebutane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane
SMILESC=C(CCCCCC)OCC(CCCCCC)CCCCCCCC.CCCC.CCCCCCC(=O)OCC(C)CCCCCC
InChIInChI=1S/C24H48O.C16H32O2.C4H10/c1-5-8-11-14-15-18-21-24(20-17-13-10-7-3)22-25-23(4)19-16-12-9-6-2;1-4-6-8-10-12-15(3)14-18-16(17)13-11-9-7-5-2;1-3-4-2/h24H,4-22H2,1-3H3;15H,4-14H2,1-3H3;3-4H2,1-2H3
InChIKeyCHNRTFNMHLCXQG-UHFFFAOYSA-N
XLogP15.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.20
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane?
The IUPAC name of butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane (CID 153370656) is butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane.
What is the SMILES notation for butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane?
The canonical SMILES for butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane is C=C(CCCCCC)OCC(CCCCCC)CCCCCCCC.CCCC.CCCCCCC(=O)OCC(C)CCCCCC.
What is the InChIKey of butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane?
The InChIKey is CHNRTFNMHLCXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O.C16H32O2.C4H10/c1-5-8-11-14-15-18-21-24(20-17-13-10-7-3)22-25-23(4)19-16-12-9-6-2;1-4-6-8-10-12-15(3)14-18-16(17)13-11-9-7-5-2;1-3-4-2/h24H,4-22H2,1-3H3;15H,4-14H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane?
butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane has a molecular weight of 667.20 g/mol, XLogP of 15.74, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-methyloctyl heptanoate;7-(oct-1-en-2-yloxymethyl)pentadecane is sourced from PubChem (CID 153370656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).