icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate

C32H64O4 — CID 157301449

IUPACicosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)C(C)(C)C.CCCCCOC(C)=O
InChIInChI=1S/C25H50O2.C7H14O2/c1-6-8-10-12-14-15-16-18-20-22-23(27-24(26)25(3,4)5)21-19-17-13-11-9-7-2;1-3-4-5-6-9-7(2)8/h23H,6-22H2,1-5H3;3-6H2,1-2H3
InChIKeyBBYKQWWGTMQSJX-UHFFFAOYSA-N
MW512.86 g/mol
LogP10.36
Rot. Bonds22

About icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate

icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate (PubChem CID 157301449) has the molecular formula C32H64O4 and a molecular weight of 512.86 g/mol. Its IUPAC name is icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate.

Molecular Properties

Compound Nameicosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
PubChem CID157301449
Molecular FormulaC32H64O4
Molecular Weight512.86 g/mol
Exact Mass512.48
IUPAC Nameicosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)C(C)(C)C.CCCCCOC(C)=O
InChIInChI=1S/C25H50O2.C7H14O2/c1-6-8-10-12-14-15-16-18-20-22-23(27-24(26)25(3,4)5)21-19-17-13-11-9-7-2;1-3-4-5-6-9-7(2)8/h23H,6-22H2,1-5H3;3-6H2,1-2H3
InChIKeyBBYKQWWGTMQSJX-UHFFFAOYSA-N
XLogP10.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-acetyloxydecyl] acetate
CID 87160095
1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699187
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
heptadecyl 2,2-dimethylpropanoate
CID 568514
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
5-chlorohexadecyl acetate
CID 527919
11-chlorohexadecyl acetate
CID 527909
6-chlorotetradecyl acetate
CID 527961
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate?
The IUPAC name of icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate (CID 157301449) is icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate.
What is the SMILES notation for icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate?
The canonical SMILES for icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)C(C)(C)C.CCCCCOC(C)=O.
What is the InChIKey of icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate?
The InChIKey is BBYKQWWGTMQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2.C7H14O2/c1-6-8-10-12-14-15-16-18-20-22-23(27-24(26)25(3,4)5)21-19-17-13-11-9-7-2;1-3-4-5-6-9-7(2)8/h23H,6-22H2,1-5H3;3-6H2,1-2H3.
What are the key properties of icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate?
icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate has a molecular weight of 512.86 g/mol, XLogP of 10.36, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate is sourced from PubChem (CID 157301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).