decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate

C40H80O6 — CID 158483682

IUPACdecanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)C.CCCCCCCCCC(=O)O.CCCCCCCCCCC(CCC(C)C)C(=O)O
InChIInChI=1S/C17H34O2.C13H26O2.C10H20O2/c1-4-5-6-7-8-9-10-11-12-16(17(18)19)14-13-15(2)3;1-4-5-6-7-8-9-13(14)15-11-10-12(2)3;1-2-3-4-5-6-7-8-9-10(11)12/h15-16H,4-14H2,1-3H3,(H,18,19);12H,4-11H2,1-3H3;2-9H2,1H3,(H,11,12)
InChIKeyHHVCUWIUXKARCK-UHFFFAOYSA-N
MW657.07 g/mol
LogP12.80
Rot. Bonds30

About decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate

decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate (PubChem CID 158483682) has the molecular formula C40H80O6 and a molecular weight of 657.07 g/mol. Its IUPAC name is decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate.

Molecular Properties

Compound Namedecanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate
PubChem CID158483682
Molecular FormulaC40H80O6
Molecular Weight657.07 g/mol
Exact Mass656.60
IUPAC Namedecanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)C.CCCCCCCCCC(=O)O.CCCCCCCCCCC(CCC(C)C)C(=O)O
InChIInChI=1S/C17H34O2.C13H26O2.C10H20O2/c1-4-5-6-7-8-9-10-11-12-16(17(18)19)14-13-15(2)3;1-4-5-6-7-8-9-13(14)15-11-10-12(2)3;1-2-3-4-5-6-7-8-9-10(11)12/h15-16H,4-14H2,1-3H3,(H,18,19);12H,4-11H2,1-3H3;2-9H2,1H3,(H,11,12)
InChIKeyHHVCUWIUXKARCK-UHFFFAOYSA-N
XLogP12.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.07
LogP ≤ 512.80
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

3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate
CID 175815196
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
CID 175729949
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltetradecanedioic acid
CID 21327661

Frequently Asked Questions

What is the IUPAC name of decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate?
The IUPAC name of decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate (CID 158483682) is decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate.
What is the SMILES notation for decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate?
The canonical SMILES for decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate is CCCCCCCC(=O)OCCC(C)C.CCCCCCCCCC(=O)O.CCCCCCCCCCC(CCC(C)C)C(=O)O.
What is the InChIKey of decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate?
The InChIKey is HHVCUWIUXKARCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C13H26O2.C10H20O2/c1-4-5-6-7-8-9-10-11-12-16(17(18)19)14-13-15(2)3;1-4-5-6-7-8-9-13(14)15-11-10-12(2)3;1-2-3-4-5-6-7-8-9-10(11)12/h15-16H,4-14H2,1-3H3,(H,18,19);12H,4-11H2,1-3H3;2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate?
decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate has a molecular weight of 657.07 g/mol, XLogP of 12.80, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate is sourced from PubChem (CID 158483682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).