4-propan-2-yltridecanedioic acid

C16H30O4 — CID 89462397

IUPAC4-propan-2-yltridecanedioic acid
SMILESCC(C)C(CCCCCCCCC(=O)O)CCC(=O)O
InChIInChI=1S/C16H30O4/c1-13(2)14(11-12-16(19)20)9-7-5-3-4-6-8-10-15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNPRDJQMEEFIZRH-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.33
Rot. Bonds13

About 4-propan-2-yltridecanedioic acid

4-propan-2-yltridecanedioic acid (PubChem CID 89462397) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 4-propan-2-yltridecanedioic acid.

Molecular Properties

Compound Name4-propan-2-yltridecanedioic acid
PubChem CID89462397
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name4-propan-2-yltridecanedioic acid
SMILESCC(C)C(CCCCCCCCC(=O)O)CCC(=O)O
InChIInChI=1S/C16H30O4/c1-13(2)14(11-12-16(19)20)9-7-5-3-4-6-8-10-15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNPRDJQMEEFIZRH-UHFFFAOYSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-oxo-6-propan-2-yl-10-propan-2-yloxydecanoic acid
CID 57078469
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
20-hydroxyhenicosanoic acid
CID 19591814
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
19-hydroxyicosanoic acid
CID 14535566
10-aminoundecanoic acid
CID 3771397

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yltridecanedioic acid?
The IUPAC name of 4-propan-2-yltridecanedioic acid (CID 89462397) is 4-propan-2-yltridecanedioic acid.
What is the SMILES notation for 4-propan-2-yltridecanedioic acid?
The canonical SMILES for 4-propan-2-yltridecanedioic acid is CC(C)C(CCCCCCCCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-propan-2-yltridecanedioic acid?
The InChIKey is NPRDJQMEEFIZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-13(2)14(11-12-16(19)20)9-7-5-3-4-6-8-10-15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-propan-2-yltridecanedioic acid?
4-propan-2-yltridecanedioic acid has a molecular weight of 286.41 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yltridecanedioic acid is sourced from PubChem (CID 89462397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).