hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate

C32H66O8 — CID 159488559

IUPAChexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate
SMILESC.CCCCCCO.CCCCCCOC(=O)C(C)(OCCCCCC)OCCCCCC.COC(=O)C(C)=O
InChIInChI=1S/C21H42O4.C6H14O.C4H6O3.CH4/c1-5-8-11-14-17-23-20(22)21(4,24-18-15-12-9-6-2)25-19-16-13-10-7-3;1-2-3-4-5-6-7;1-3(5)4(6)7-2;/h5-19H2,1-4H3;7H,2-6H2,1H3;1-2H3;1H4
InChIKeyLXWWNLRTGCHXSB-UHFFFAOYSA-N
MW578.87 g/mol
LogP7.96
Rot. Bonds23

About hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate

hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate (PubChem CID 159488559) has the molecular formula C32H66O8 and a molecular weight of 578.87 g/mol. Its IUPAC name is hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate.

Molecular Properties

Compound Namehexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate
PubChem CID159488559
Molecular FormulaC32H66O8
Molecular Weight578.87 g/mol
Exact Mass578.48
IUPAC Namehexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate
SMILESC.CCCCCCO.CCCCCCOC(=O)C(C)(OCCCCCC)OCCCCCC.COC(=O)C(C)=O
InChIInChI=1S/C21H42O4.C6H14O.C4H6O3.CH4/c1-5-8-11-14-17-23-20(22)21(4,24-18-15-12-9-6-2)25-19-16-13-10-7-3;1-2-3-4-5-6-7;1-3(5)4(6)7-2;/h5-19H2,1-4H3;7H,2-6H2,1H3;1-2H3;1H4
InChIKeyLXWWNLRTGCHXSB-UHFFFAOYSA-N
XLogP7.96
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate with MolForge

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Related Compounds

dodecan-1-ol;pentyl acetate
CID 174729333
propan-2-yl 2,2-didodecoxypropanoate
CID 20559771
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657
3,3-dipentoxybutan-2-one
CID 163406006
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576

Frequently Asked Questions

What is the IUPAC name of hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate?
The IUPAC name of hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate (CID 159488559) is hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate.
What is the SMILES notation for hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate?
The canonical SMILES for hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate is C.CCCCCCO.CCCCCCOC(=O)C(C)(OCCCCCC)OCCCCCC.COC(=O)C(C)=O.
What is the InChIKey of hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate?
The InChIKey is LXWWNLRTGCHXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C6H14O.C4H6O3.CH4/c1-5-8-11-14-17-23-20(22)21(4,24-18-15-12-9-6-2)25-19-16-13-10-7-3;1-2-3-4-5-6-7;1-3(5)4(6)7-2;/h5-19H2,1-4H3;7H,2-6H2,1H3;1-2H3;1H4.
What are the key properties of hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate?
hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate has a molecular weight of 578.87 g/mol, XLogP of 7.96, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate is sourced from PubChem (CID 159488559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).