propan-2-yl 10-methyldodecanoate

C16H32O2 — CID 91693020

IUPACpropan-2-yl 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C16H32O2/c1-5-15(4)12-10-8-6-7-9-11-13-16(17)18-14(2)3/h14-15H,5-13H2,1-4H3
InChIKeyHBXPJKCGWKSVRS-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.10
Rot. Bonds11

About propan-2-yl 10-methyldodecanoate

propan-2-yl 10-methyldodecanoate (PubChem CID 91693020) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is propan-2-yl 10-methyldodecanoate.

Molecular Properties

Compound Namepropan-2-yl 10-methyldodecanoate
PubChem CID91693020
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namepropan-2-yl 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C16H32O2/c1-5-15(4)12-10-8-6-7-9-11-13-16(17)18-14(2)3/h14-15H,5-13H2,1-4H3
InChIKeyHBXPJKCGWKSVRS-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.10
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 10-methyldodecanoate?
The IUPAC name of propan-2-yl 10-methyldodecanoate (CID 91693020) is propan-2-yl 10-methyldodecanoate.
What is the SMILES notation for propan-2-yl 10-methyldodecanoate?
The canonical SMILES for propan-2-yl 10-methyldodecanoate is CCC(C)CCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 10-methyldodecanoate?
The InChIKey is HBXPJKCGWKSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-5-15(4)12-10-8-6-7-9-11-13-16(17)18-14(2)3/h14-15H,5-13H2,1-4H3.
What are the key properties of propan-2-yl 10-methyldodecanoate?
propan-2-yl 10-methyldodecanoate has a molecular weight of 256.43 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 10-methyldodecanoate is sourced from PubChem (CID 91693020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).