butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid

C36H72O6 — CID 90370828

IUPACbutyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
SMILESCCCCCCC(=O)OCCCC.CCCCCCC(CCCC)C(=O)O.CCCCCCCC(CCCC)C(=O)O
InChIInChI=1S/C13H26O2.C12H24O2.C11H22O2/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2;1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-5-7-8-9-11(12)13-10-6-4-2/h12H,3-11H2,1-2H3,(H,14,15);11H,3-10H2,1-2H3,(H,13,14);3-10H2,1-2H3
InChIKeyJZGQAPYOOQQQGH-UHFFFAOYSA-N
MW600.97 g/mol
LogP11.39
Rot. Bonds27

About butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid

butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid (PubChem CID 90370828) has the molecular formula C36H72O6 and a molecular weight of 600.97 g/mol. Its IUPAC name is butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid.

Molecular Properties

Compound Namebutyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
PubChem CID90370828
Molecular FormulaC36H72O6
Molecular Weight600.97 g/mol
Exact Mass600.53
IUPAC Namebutyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
SMILESCCCCCCC(=O)OCCCC.CCCCCCC(CCCC)C(=O)O.CCCCCCCC(CCCC)C(=O)O
InChIInChI=1S/C13H26O2.C12H24O2.C11H22O2/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2;1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-5-7-8-9-11(12)13-10-6-4-2/h12H,3-11H2,1-2H3,(H,14,15);11H,3-10H2,1-2H3,(H,13,14);3-10H2,1-2H3
InChIKeyJZGQAPYOOQQQGH-UHFFFAOYSA-N
XLogP11.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 175741652
dibutyl 2-octyldecanedioate
CID 126512555
2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
CID 159758073
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate
CID 175815196
16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
CID 175729949
dibutyl 2-ethylnonadecanedioate
CID 87116783
2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
CID 87380356
decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate
CID 158483682

Frequently Asked Questions

What is the IUPAC name of butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid?
The IUPAC name of butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid (CID 90370828) is butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid.
What is the SMILES notation for butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid?
The canonical SMILES for butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid is CCCCCCC(=O)OCCCC.CCCCCCC(CCCC)C(=O)O.CCCCCCCC(CCCC)C(=O)O.
What is the InChIKey of butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid?
The InChIKey is JZGQAPYOOQQQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C12H24O2.C11H22O2/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2;1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-5-7-8-9-11(12)13-10-6-4-2/h12H,3-11H2,1-2H3,(H,14,15);11H,3-10H2,1-2H3,(H,13,14);3-10H2,1-2H3.
What are the key properties of butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid?
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid has a molecular weight of 600.97 g/mol, XLogP of 11.39, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid is sourced from PubChem (CID 90370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).