3,3-dibutoxy-4-(3-methoxypropyl)dodecane

C24H50O3 — CID 158251211

IUPAC3,3-dibutoxy-4-(3-methoxypropyl)dodecane
SMILESCCCCCCCCC(CCCOC)C(CC)(OCCCC)OCCCC
InChIInChI=1S/C24H50O3/c1-6-10-13-14-15-16-18-23(19-17-20-25-5)24(9-4,26-21-11-7-2)27-22-12-8-3/h23H,6-22H2,1-5H3
InChIKeyBYUXFYHTRJRHLM-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.52
Rot. Bonds21

About 3,3-dibutoxy-4-(3-methoxypropyl)dodecane

3,3-dibutoxy-4-(3-methoxypropyl)dodecane (PubChem CID 158251211) has the molecular formula C24H50O3 and a molecular weight of 386.66 g/mol. Its IUPAC name is 3,3-dibutoxy-4-(3-methoxypropyl)dodecane.

Molecular Properties

Compound Name3,3-dibutoxy-4-(3-methoxypropyl)dodecane
PubChem CID158251211
Molecular FormulaC24H50O3
Molecular Weight386.66 g/mol
Exact Mass386.38
IUPAC Name3,3-dibutoxy-4-(3-methoxypropyl)dodecane
SMILESCCCCCCCCC(CCCOC)C(CC)(OCCCC)OCCCC
InChIInChI=1S/C24H50O3/c1-6-10-13-14-15-16-18-23(19-17-20-25-5)24(9-4,26-21-11-7-2)27-22-12-8-3/h23H,6-22H2,1-5H3
InChIKeyBYUXFYHTRJRHLM-UHFFFAOYSA-N
XLogP7.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-bis(2-methoxyethoxy)-4-propyldodecane
CID 151863987
4-(1,1-dimethoxyethyl)-1-(3-methoxypropoxy)dodecane
CID 151238395
1-methoxyhexadecan-4-ylhydrazine
CID 105224978
N-ethyl-1-methoxypentadecan-4-amine
CID 105055072
4,4-dimethoxy-5-propyltridecane
CID 151317508
4-(1,1-diethoxypropyl)dodecyl-diethylphosphane
CID 152691310
1-methoxy-N-propyldodecan-4-amine
CID 65091880
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
1-methoxy-8,14,20-trimethylnonacosane
CID 155293079
1-methoxyhexacosane
CID 20780514
3-[tris(3-methoxypropoxy)methyl]undec-1-ene
CID 151233994
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?
The IUPAC name of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane (CID 158251211) is 3,3-dibutoxy-4-(3-methoxypropyl)dodecane.
What is the SMILES notation for 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?
The canonical SMILES for 3,3-dibutoxy-4-(3-methoxypropyl)dodecane is CCCCCCCCC(CCCOC)C(CC)(OCCCC)OCCCC.
What is the InChIKey of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?
The InChIKey is BYUXFYHTRJRHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3/c1-6-10-13-14-15-16-18-23(19-17-20-25-5)24(9-4,26-21-11-7-2)27-22-12-8-3/h23H,6-22H2,1-5H3.
What are the key properties of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?
3,3-dibutoxy-4-(3-methoxypropyl)dodecane has a molecular weight of 386.66 g/mol, XLogP of 7.52, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutoxy-4-(3-methoxypropyl)dodecane is sourced from PubChem (CID 158251211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).