2-dodecoxy-4-hydroxyoctan-3-one

C20H40O3 — CID 88941366

IUPAC2-dodecoxy-4-hydroxyoctan-3-one
SMILESCCCCCCCCCCCCOC(C)C(=O)C(O)CCCC
InChIInChI=1S/C20H40O3/c1-4-6-8-9-10-11-12-13-14-15-17-23-18(3)20(22)19(21)16-7-5-2/h18-19,21H,4-17H2,1-3H3
InChIKeyQOGZGPWETBSCAY-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.43
Rot. Bonds17

About 2-dodecoxy-4-hydroxyoctan-3-one

2-dodecoxy-4-hydroxyoctan-3-one (PubChem CID 88941366) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 2-dodecoxy-4-hydroxyoctan-3-one.

Molecular Properties

Compound Name2-dodecoxy-4-hydroxyoctan-3-one
PubChem CID88941366
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name2-dodecoxy-4-hydroxyoctan-3-one
SMILESCCCCCCCCCCCCOC(C)C(=O)C(O)CCCC
InChIInChI=1S/C20H40O3/c1-4-6-8-9-10-11-12-13-14-15-17-23-18(3)20(22)19(21)16-7-5-2/h18-19,21H,4-17H2,1-3H3
InChIKeyQOGZGPWETBSCAY-UHFFFAOYSA-N
XLogP5.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.43
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

3-pentoxybutan-2-one
CID 43801294
(2S)-2-heptoxypropanoic acid
CID 22301798
ethyl 2-nonoxypropanoate
CID 88680880
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
2-pentoxypropanamide
CID 62900296
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-heptacontoxyethanol
CID 169098461
tert-butyl 2-heptoxypropanoate
CID 66337184

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-4-hydroxyoctan-3-one?
The IUPAC name of 2-dodecoxy-4-hydroxyoctan-3-one (CID 88941366) is 2-dodecoxy-4-hydroxyoctan-3-one.
What is the SMILES notation for 2-dodecoxy-4-hydroxyoctan-3-one?
The canonical SMILES for 2-dodecoxy-4-hydroxyoctan-3-one is CCCCCCCCCCCCOC(C)C(=O)C(O)CCCC.
What is the InChIKey of 2-dodecoxy-4-hydroxyoctan-3-one?
The InChIKey is QOGZGPWETBSCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-4-6-8-9-10-11-12-13-14-15-17-23-18(3)20(22)19(21)16-7-5-2/h18-19,21H,4-17H2,1-3H3.
What are the key properties of 2-dodecoxy-4-hydroxyoctan-3-one?
2-dodecoxy-4-hydroxyoctan-3-one has a molecular weight of 328.54 g/mol, XLogP of 5.43, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-4-hydroxyoctan-3-one is sourced from PubChem (CID 88941366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).