4-[tri(propan-2-yloxy)methyl]dodecanoic acid

C22H44O5 — CID 151455459

IUPAC4-[tri(propan-2-yloxy)methyl]dodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C22H44O5/c1-8-9-10-11-12-13-14-20(15-16-21(23)24)22(25-17(2)3,26-18(4)5)27-19(6)7/h17-20H,8-16H2,1-7H3,(H,23,24)
InChIKeyPHIYAAOKEYXGFT-UHFFFAOYSA-N
MW388.59 g/mol
LogP6.15
Rot. Bonds17

About 4-[tri(propan-2-yloxy)methyl]dodecanoic acid

4-[tri(propan-2-yloxy)methyl]dodecanoic acid (PubChem CID 151455459) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is 4-[tri(propan-2-yloxy)methyl]dodecanoic acid.

Molecular Properties

Compound Name4-[tri(propan-2-yloxy)methyl]dodecanoic acid
PubChem CID151455459
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Name4-[tri(propan-2-yloxy)methyl]dodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C22H44O5/c1-8-9-10-11-12-13-14-20(15-16-21(23)24)22(25-17(2)3,26-18(4)5)27-19(6)7/h17-20H,8-16H2,1-7H3,(H,23,24)
InChIKeyPHIYAAOKEYXGFT-UHFFFAOYSA-N
XLogP6.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylundecanoic acid
CID 175010843
4-(trifluoromethyl)decanoic acid
CID 88597361
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
4-methyltetradecanoic acid
CID 23454322
4,8,12-trimethylnonadecanoic acid
CID 141295751
1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
CID 151669303
4-decyl-11-pentylnonadecanoic acid
CID 57279723
1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane
CID 152505877
4-methoxydodecanoic acid
CID 141170784

Frequently Asked Questions

What is the IUPAC name of 4-[tri(propan-2-yloxy)methyl]dodecanoic acid?
The IUPAC name of 4-[tri(propan-2-yloxy)methyl]dodecanoic acid (CID 151455459) is 4-[tri(propan-2-yloxy)methyl]dodecanoic acid.
What is the SMILES notation for 4-[tri(propan-2-yloxy)methyl]dodecanoic acid?
The canonical SMILES for 4-[tri(propan-2-yloxy)methyl]dodecanoic acid is CCCCCCCCC(CCC(=O)O)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 4-[tri(propan-2-yloxy)methyl]dodecanoic acid?
The InChIKey is PHIYAAOKEYXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5/c1-8-9-10-11-12-13-14-20(15-16-21(23)24)22(25-17(2)3,26-18(4)5)27-19(6)7/h17-20H,8-16H2,1-7H3,(H,23,24).
What are the key properties of 4-[tri(propan-2-yloxy)methyl]dodecanoic acid?
4-[tri(propan-2-yloxy)methyl]dodecanoic acid has a molecular weight of 388.59 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tri(propan-2-yloxy)methyl]dodecanoic acid is sourced from PubChem (CID 151455459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).