propan-2-yl 14-methylhexadecanoate

C20H40O2 — CID 91693381

IUPACpropan-2-yl 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C20H40O2/c1-5-19(4)16-14-12-10-8-6-7-9-11-13-15-17-20(21)22-18(2)3/h18-19H,5-17H2,1-4H3
InChIKeyUXQMWAWZYJCTIG-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.67
Rot. Bonds15

About propan-2-yl 14-methylhexadecanoate

propan-2-yl 14-methylhexadecanoate (PubChem CID 91693381) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is propan-2-yl 14-methylhexadecanoate.

Molecular Properties

Compound Namepropan-2-yl 14-methylhexadecanoate
PubChem CID91693381
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Namepropan-2-yl 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C20H40O2/c1-5-19(4)16-14-12-10-8-6-7-9-11-13-15-17-20(21)22-18(2)3/h18-19H,5-17H2,1-4H3
InChIKeyUXQMWAWZYJCTIG-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.67
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

Isopropyl Myristate
CID 8042
Bis(2-ethylhexyl) adipate
CID 7641
Isopropyl Palmitate
CID 8907
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Isobutyl Stearate
CID 12588
Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Ethyl cyclohexane propionate
CID 61466
Isoamyl Laurate
CID 61386
Isoamyl palmitate
CID 3019031
Diisononyl Adipate
CID 6427097

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 14-methylhexadecanoate?
The IUPAC name of propan-2-yl 14-methylhexadecanoate (CID 91693381) is propan-2-yl 14-methylhexadecanoate.
What is the SMILES notation for propan-2-yl 14-methylhexadecanoate?
The canonical SMILES for propan-2-yl 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 14-methylhexadecanoate?
The InChIKey is UXQMWAWZYJCTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-19(4)16-14-12-10-8-6-7-9-11-13-15-17-20(21)22-18(2)3/h18-19H,5-17H2,1-4H3.
What are the key properties of propan-2-yl 14-methylhexadecanoate?
propan-2-yl 14-methylhexadecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 14-methylhexadecanoate is sourced from PubChem (CID 91693381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).