4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one

C14H26O4 — CID 175052623

IUPAC4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one
SMILESCC(=O)CCOC1CCCCC1OCCC(C)O
InChIInChI=1S/C14H26O4/c1-11(15)7-9-17-13-5-3-4-6-14(13)18-10-8-12(2)16/h11,13-15H,3-10H2,1-2H3
InChIKeyQVYMBXQKQPXGII-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.08
Rot. Bonds8

About 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one

4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one (PubChem CID 175052623) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one.

Molecular Properties

Compound Name4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one
PubChem CID175052623
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one
SMILESCC(=O)CCOC1CCCCC1OCCC(C)O
InChIInChI=1S/C14H26O4/c1-11(15)7-9-17-13-5-3-4-6-14(13)18-10-8-12(2)16/h11,13-15H,3-10H2,1-2H3
InChIKeyQVYMBXQKQPXGII-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]acetamide
CID 97061065
(5S)-5-hydroxyhexan-2-one
CID 11491928
[2-(4-methylpentanoyloxy)cyclohexyl] 4-methylpentanoate
CID 24959020
1-bromo-2-(3-methylbutoxy)cyclooctane
CID 114772941
4-[1-(2-methylpropyl)piperidin-3-yl]butan-2-one
CID 83982945
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
6-cycloheptyloxyhexan-2-one
CID 61069930
5-(4-methylpentoxy)pentan-2-one
CID 43793745
2-(3-methylbut-3-enoxy)cycloheptan-1-amine
CID 114473078
4-(oxolan-3-yloxy)butan-2-one
CID 63559452
(2-pent-3-enoxycyclohexyl) 2-methylbut-3-enoate
CID 175047573
1-(2-ethoxycyclopentyl)oxypropan-2-ol
CID 89392618

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one?
The IUPAC name of 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one (CID 175052623) is 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one.
What is the SMILES notation for 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one?
The canonical SMILES for 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one is CC(=O)CCOC1CCCCC1OCCC(C)O.
What is the InChIKey of 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one?
The InChIKey is QVYMBXQKQPXGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-11(15)7-9-17-13-5-3-4-6-14(13)18-10-8-12(2)16/h11,13-15H,3-10H2,1-2H3.
What are the key properties of 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one?
4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one has a molecular weight of 258.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxybutoxy)cyclohexyl]oxybutan-2-one is sourced from PubChem (CID 175052623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).