dodecan-1-ol;pentyl acetate

C19H40O3 — CID 174729333

IUPACdodecan-1-ol;pentyl acetate
SMILESCCCCCCCCCCCCO.CCCCCOC(C)=O
InChIInChI=1S/C12H26O.C7H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-4-5-6-9-7(2)8/h13H,2-12H2,1H3;3-6H2,1-2H3
InChIKeyHFJZUTCBAQUVNR-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.64
Rot. Bonds14

About dodecan-1-ol;pentyl acetate

dodecan-1-ol;pentyl acetate (PubChem CID 174729333) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is dodecan-1-ol;pentyl acetate.

Molecular Properties

Compound Namedodecan-1-ol;pentyl acetate
PubChem CID174729333
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Namedodecan-1-ol;pentyl acetate
SMILESCCCCCCCCCCCCO.CCCCCOC(C)=O
InChIInChI=1S/C12H26O.C7H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-4-5-6-9-7(2)8/h13H,2-12H2,1H3;3-6H2,1-2H3
InChIKeyHFJZUTCBAQUVNR-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.64
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

butan-1-ol;4-hydroxybutyl acetate
CID 141004053
ethanol;hexadecyl acetate
CID 87919670
butane-1,4-diol;butyl acetate
CID 87703873
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
magnesium;hydride;nonyl acetate
CID 174803218
calcium;hydride;octadecyl acetate
CID 174802798
ethene;nonyl acetate
CID 170451195
acetic acid;octyl acetate
CID 87556300
copper;4-hydroxybutyl acetate
CID 174883849
4-hydroxybutyl acetate;1-propoxypropane
CID 87513978

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;pentyl acetate?
The IUPAC name of dodecan-1-ol;pentyl acetate (CID 174729333) is dodecan-1-ol;pentyl acetate.
What is the SMILES notation for dodecan-1-ol;pentyl acetate?
The canonical SMILES for dodecan-1-ol;pentyl acetate is CCCCCCCCCCCCO.CCCCCOC(C)=O.
What is the InChIKey of dodecan-1-ol;pentyl acetate?
The InChIKey is HFJZUTCBAQUVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C7H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-4-5-6-9-7(2)8/h13H,2-12H2,1H3;3-6H2,1-2H3.
What are the key properties of dodecan-1-ol;pentyl acetate?
dodecan-1-ol;pentyl acetate has a molecular weight of 316.53 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;pentyl acetate is sourced from PubChem (CID 174729333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).