12-(4-methylpentoxy)-12-oxododecanoic acid

C18H34O4 — CID 174676411

IUPAC12-(4-methylpentoxy)-12-oxododecanoic acid
SMILESCC(C)CCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-16(2)12-11-15-22-18(21)14-10-8-6-4-3-5-7-9-13-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyXDROVXUSFCSSRB-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.95
Rot. Bonds15

About 12-(4-methylpentoxy)-12-oxododecanoic acid

12-(4-methylpentoxy)-12-oxododecanoic acid (PubChem CID 174676411) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 12-(4-methylpentoxy)-12-oxododecanoic acid.

Molecular Properties

Compound Name12-(4-methylpentoxy)-12-oxododecanoic acid
PubChem CID174676411
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name12-(4-methylpentoxy)-12-oxododecanoic acid
SMILESCC(C)CCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-16(2)12-11-15-22-18(21)14-10-8-6-4-3-5-7-9-13-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyXDROVXUSFCSSRB-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 16-methylheptadecanoate
CID 118937191
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472

Frequently Asked Questions

What is the IUPAC name of 12-(4-methylpentoxy)-12-oxododecanoic acid?
The IUPAC name of 12-(4-methylpentoxy)-12-oxododecanoic acid (CID 174676411) is 12-(4-methylpentoxy)-12-oxododecanoic acid.
What is the SMILES notation for 12-(4-methylpentoxy)-12-oxododecanoic acid?
The canonical SMILES for 12-(4-methylpentoxy)-12-oxododecanoic acid is CC(C)CCCOC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-(4-methylpentoxy)-12-oxododecanoic acid?
The InChIKey is XDROVXUSFCSSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-16(2)12-11-15-22-18(21)14-10-8-6-4-3-5-7-9-13-17(19)20/h16H,3-15H2,1-2H3,(H,19,20).
What are the key properties of 12-(4-methylpentoxy)-12-oxododecanoic acid?
12-(4-methylpentoxy)-12-oxododecanoic acid has a molecular weight of 314.47 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylpentoxy)-12-oxododecanoic acid is sourced from PubChem (CID 174676411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).