butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one

C43H84O7 — CID 174546976

IUPACbutanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one
SMILESCCCC(=O)O.CCCCCCCCCC(=O)OCC.CCCCCCCCCC(C)C(=O)C(C)CCCCCCCCC.O=C1CCCO1
InChIInChI=1S/C23H46O.C12H24O2.C4H6O2.C4H8O2/c1-5-7-9-11-13-15-17-19-21(3)23(24)22(4)20-18-16-14-12-10-8-6-2;1-3-5-6-7-8-9-10-11-12(13)14-4-2;5-4-2-1-3-6-4;1-2-3-4(5)6/h21-22H,5-20H2,1-4H3;3-11H2,1-2H3;1-3H2;2-3H2,1H3,(H,5,6)
InChIKeyKNSXELIBCSHECT-UHFFFAOYSA-N
MW713.14 g/mol
LogP12.99
Rot. Bonds29

About butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one

butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one (PubChem CID 174546976) has the molecular formula C43H84O7 and a molecular weight of 713.14 g/mol. Its IUPAC name is butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one.

Molecular Properties

Compound Namebutanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one
PubChem CID174546976
Molecular FormulaC43H84O7
Molecular Weight713.14 g/mol
Exact Mass712.62
IUPAC Namebutanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one
SMILESCCCC(=O)O.CCCCCCCCCC(=O)OCC.CCCCCCCCCC(C)C(=O)C(C)CCCCCCCCC.O=C1CCCO1
InChIInChI=1S/C23H46O.C12H24O2.C4H6O2.C4H8O2/c1-5-7-9-11-13-15-17-19-21(3)23(24)22(4)20-18-16-14-12-10-8-6-2;1-3-5-6-7-8-9-10-11-12(13)14-4-2;5-4-2-1-3-6-4;1-2-3-4(5)6/h21-22H,5-20H2,1-4H3;3-11H2,1-2H3;1-3H2;2-3H2,1H3,(H,5,6)
InChIKeyKNSXELIBCSHECT-UHFFFAOYSA-N
XLogP12.99
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one 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

diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
ethyl octanoate;octanoic acid
CID 18625122
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 9,10-dimethylhexadecanoate
CID 71392798
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl tetradecanoate
CID 89052756
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid
CID 174974805

Frequently Asked Questions

What is the IUPAC name of butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one?
The IUPAC name of butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one (CID 174546976) is butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one.
What is the SMILES notation for butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one?
The canonical SMILES for butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one is CCCC(=O)O.CCCCCCCCCC(=O)OCC.CCCCCCCCCC(C)C(=O)C(C)CCCCCCCCC.O=C1CCCO1.
What is the InChIKey of butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one?
The InChIKey is KNSXELIBCSHECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O.C12H24O2.C4H6O2.C4H8O2/c1-5-7-9-11-13-15-17-19-21(3)23(24)22(4)20-18-16-14-12-10-8-6-2;1-3-5-6-7-8-9-10-11-12(13)14-4-2;5-4-2-1-3-6-4;1-2-3-4(5)6/h21-22H,5-20H2,1-4H3;3-11H2,1-2H3;1-3H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one?
butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one has a molecular weight of 713.14 g/mol, XLogP of 12.99, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one is sourced from PubChem (CID 174546976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).