1-butoxy-4-(2-propoxypropan-2-yl)dodecane

C22H46O2 — CID 151293545

IUPAC1-butoxy-4-(2-propoxypropan-2-yl)dodecane
SMILESCCCCCCCCC(CCCOCCCC)C(C)(C)OCCC
InChIInChI=1S/C22H46O2/c1-6-9-11-12-13-14-16-21(22(4,5)24-18-8-3)17-15-20-23-19-10-7-2/h21H,6-20H2,1-5H3
InChIKeyOAXVNPTVPLLGKS-UHFFFAOYSA-N
MW342.61 g/mol
LogP7.16
Rot. Bonds18

About 1-butoxy-4-(2-propoxypropan-2-yl)dodecane

1-butoxy-4-(2-propoxypropan-2-yl)dodecane (PubChem CID 151293545) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 1-butoxy-4-(2-propoxypropan-2-yl)dodecane.

Molecular Properties

Compound Name1-butoxy-4-(2-propoxypropan-2-yl)dodecane
PubChem CID151293545
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name1-butoxy-4-(2-propoxypropan-2-yl)dodecane
SMILESCCCCCCCCC(CCCOCCCC)C(C)(C)OCCC
InChIInChI=1S/C22H46O2/c1-6-9-11-12-13-14-16-21(22(4,5)24-18-8-3)17-15-20-23-19-10-7-2/h21H,6-20H2,1-5H3
InChIKeyOAXVNPTVPLLGKS-UHFFFAOYSA-N
XLogP7.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 57.16
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

1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
4-(1,1-dimethoxyethyl)-1-(3-methoxypropoxy)dodecane
CID 151238395
(2-methyl-3-octylundecan-2-yl)oxyalumane
CID 173044402
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245
2-(2-butoxyethoxy)-2,3-dimethylbutane
CID 175016826
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-butoxydotriacontane
CID 91693232
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
9-tert-butylhenicosane
CID 150708915
3,3-dibutoxy-4-(3-methoxypropyl)dodecane
CID 158251211
1-(1-ethoxyethoxy)-4-(tripropoxymethyl)dodecane
CID 150837931

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(2-propoxypropan-2-yl)dodecane?
The IUPAC name of 1-butoxy-4-(2-propoxypropan-2-yl)dodecane (CID 151293545) is 1-butoxy-4-(2-propoxypropan-2-yl)dodecane.
What is the SMILES notation for 1-butoxy-4-(2-propoxypropan-2-yl)dodecane?
The canonical SMILES for 1-butoxy-4-(2-propoxypropan-2-yl)dodecane is CCCCCCCCC(CCCOCCCC)C(C)(C)OCCC.
What is the InChIKey of 1-butoxy-4-(2-propoxypropan-2-yl)dodecane?
The InChIKey is OAXVNPTVPLLGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-6-9-11-12-13-14-16-21(22(4,5)24-18-8-3)17-15-20-23-19-10-7-2/h21H,6-20H2,1-5H3.
What are the key properties of 1-butoxy-4-(2-propoxypropan-2-yl)dodecane?
1-butoxy-4-(2-propoxypropan-2-yl)dodecane has a molecular weight of 342.61 g/mol, XLogP of 7.16, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(2-propoxypropan-2-yl)dodecane is sourced from PubChem (CID 151293545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).