propan-2-yl hexadecanoate

C19H38O2 — CID 8907

IUPACpropan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
InChIKeyXUGNVMKQXJXZCD-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.42
Rot. Bonds15

About propan-2-yl hexadecanoate

propan-2-yl hexadecanoate (PubChem CID 8907) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is propan-2-yl hexadecanoate.

Molecular Properties

Compound Namepropan-2-yl hexadecanoate
PubChem CID8907
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namepropan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
InChIKeyXUGNVMKQXJXZCD-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10850
Isopropyl Myristate
CID 8042
12-Hydroxystearic acid
CID 7789
Gamma-Decalactone
CID 12813
Methyl Palmitate
CID 8181
Gamma-Nonalactone
CID 7710
Dibutyl Sebacate
CID 7986
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Ethyl Dodecanoate
CID 7800
Tricaprin
CID 69310
Gamma-undecalactone
CID 7714

Frequently Asked Questions

What is the IUPAC name of propan-2-yl hexadecanoate?
The IUPAC name of propan-2-yl hexadecanoate (CID 8907) is propan-2-yl hexadecanoate.
What is the SMILES notation for propan-2-yl hexadecanoate?
The canonical SMILES for propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl hexadecanoate?
The InChIKey is XUGNVMKQXJXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3.
What are the key properties of propan-2-yl hexadecanoate?
propan-2-yl hexadecanoate has a molecular weight of 298.51 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl hexadecanoate is sourced from PubChem (CID 8907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).