pentan-1-ol;propan-2-yl acetate

C10H22O3 — CID 88770459

IUPACpentan-1-ol;propan-2-yl acetate
SMILESCC(=O)OC(C)C.CCCCCO
InChIInChI=1S/C5H10O2.C5H12O/c1-4(2)7-5(3)6;1-2-3-4-5-6/h4H,1-3H3;6H,2-5H2,1H3
InChIKeyNMCZDBQCEDFTTO-UHFFFAOYSA-N
MW190.28 g/mol
LogP2.13
Rot. Bonds4

About pentan-1-ol;propan-2-yl acetate

pentan-1-ol;propan-2-yl acetate (PubChem CID 88770459) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is pentan-1-ol;propan-2-yl acetate.

Molecular Properties

Compound Namepentan-1-ol;propan-2-yl acetate
PubChem CID88770459
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Namepentan-1-ol;propan-2-yl acetate
SMILESCC(=O)OC(C)C.CCCCCO
InChIInChI=1S/C5H10O2.C5H12O/c1-4(2)7-5(3)6;1-2-3-4-5-6/h4H,1-3H3;6H,2-5H2,1H3
InChIKeyNMCZDBQCEDFTTO-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 52.13
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

propane;propan-2-yl acetate
CID 23325886
16-hydroxyhexadecan-8-yl acetate
CID 175427631
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
acetic acid;butyl acetate;propan-2-yl acetate
CID 174840013
6-hydroxyhexan-2-yl acetate
CID 15812148
hexan-1-ol;2-methylpropane
CID 159802705
bis(dodecan-1-ol);oxotitanium
CID 88616960
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
pentacosan-2-yl acetate
CID 173416941
dodecan-1-ol;pentyl acetate
CID 174729333
hexacosan-1-ol;2-hydroxypropanoic acid
CID 175494686
butane-1,4-diol;butyl acetate
CID 87703873

Frequently Asked Questions

What is the IUPAC name of pentan-1-ol;propan-2-yl acetate?
The IUPAC name of pentan-1-ol;propan-2-yl acetate (CID 88770459) is pentan-1-ol;propan-2-yl acetate.
What is the SMILES notation for pentan-1-ol;propan-2-yl acetate?
The canonical SMILES for pentan-1-ol;propan-2-yl acetate is CC(=O)OC(C)C.CCCCCO.
What is the InChIKey of pentan-1-ol;propan-2-yl acetate?
The InChIKey is NMCZDBQCEDFTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C5H12O/c1-4(2)7-5(3)6;1-2-3-4-5-6/h4H,1-3H3;6H,2-5H2,1H3.
What are the key properties of pentan-1-ol;propan-2-yl acetate?
pentan-1-ol;propan-2-yl acetate has a molecular weight of 190.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-ol;propan-2-yl acetate is sourced from PubChem (CID 88770459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).