13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid

C19H36O4 — CID 89463014

IUPAC13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
SMILESCC(C)OC(=O)C(CCCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C19H36O4/c1-15(2)17(19(22)23-16(3)4)13-11-9-7-5-6-8-10-12-14-18(20)21/h15-17H,5-14H2,1-4H3,(H,20,21)
InChIKeyKGLIIGMZTWVZGP-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.20
Rot. Bonds14

About 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid

13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid (PubChem CID 89463014) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid.

Molecular Properties

Compound Name13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
PubChem CID89463014
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
SMILESCC(C)OC(=O)C(CCCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C19H36O4/c1-15(2)17(19(22)23-16(3)4)13-11-9-7-5-6-8-10-12-14-18(20)21/h15-17H,5-14H2,1-4H3,(H,20,21)
InChIKeyKGLIIGMZTWVZGP-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.20
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

16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
CID 89462751
20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
CID 89462417
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
2-butan-2-yloctanedioic acid
CID 54043997
14-aminopentadecanoic acid
CID 87306551
10-aminoundecanoic acid
CID 3771397
bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
10-oxo-6-propan-2-yl-10-propan-2-yloxydecanoic acid
CID 57078469
2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
CID 158143433
propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid
CID 87073615

Frequently Asked Questions

What is the IUPAC name of 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid?
The IUPAC name of 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid (CID 89463014) is 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid.
What is the SMILES notation for 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid?
The canonical SMILES for 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid is CC(C)OC(=O)C(CCCCCCCCCCC(=O)O)C(C)C.
What is the InChIKey of 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid?
The InChIKey is KGLIIGMZTWVZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-15(2)17(19(22)23-16(3)4)13-11-9-7-5-6-8-10-12-14-18(20)21/h15-17H,5-14H2,1-4H3,(H,20,21).
What are the key properties of 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid?
13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid has a molecular weight of 328.49 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid is sourced from PubChem (CID 89463014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).