16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid

C22H42O4 — CID 89462751

IUPAC16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
SMILESCC(C)OC(=O)C(CCCCCCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C22H42O4/c1-18(2)20(22(25)26-19(3)4)16-14-12-10-8-6-5-7-9-11-13-15-17-21(23)24/h18-20H,5-17H2,1-4H3,(H,23,24)
InChIKeyCTISBDAQSYTZGU-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.37
Rot. Bonds17

About 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid

16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid (PubChem CID 89462751) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid.

Molecular Properties

Compound Name16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
PubChem CID89462751
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
SMILESCC(C)OC(=O)C(CCCCCCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C22H42O4/c1-18(2)20(22(25)26-19(3)4)16-14-12-10-8-6-5-7-9-11-13-15-17-21(23)24/h18-20H,5-17H2,1-4H3,(H,23,24)
InChIKeyCTISBDAQSYTZGU-UHFFFAOYSA-N
XLogP6.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.37
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

20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
CID 89462417
13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
CID 89463014
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 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid?
The IUPAC name of 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid (CID 89462751) is 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid.
What is the SMILES notation for 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid?
The canonical SMILES for 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid is CC(C)OC(=O)C(CCCCCCCCCCCCCC(=O)O)C(C)C.
What is the InChIKey of 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid?
The InChIKey is CTISBDAQSYTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-18(2)20(22(25)26-19(3)4)16-14-12-10-8-6-5-7-9-11-13-15-17-21(23)24/h18-20H,5-17H2,1-4H3,(H,23,24).
What are the key properties of 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid?
16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid has a molecular weight of 370.57 g/mol, XLogP of 6.37, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid is sourced from PubChem (CID 89462751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).