1,2-dibutoxyhexane

C14H30O2 — CID 19805858

IUPAC1,2-dibutoxyhexane
SMILESCCCCOCC(CCCC)OCCCC
InChIInChI=1S/C14H30O2/c1-4-7-10-14(16-12-9-6-3)13-15-11-8-5-2/h14H,4-13H2,1-3H3
InChIKeyRBJHAVOMRAYBQM-UHFFFAOYSA-N
MW230.39 g/mol
LogP4.18
Rot. Bonds12

About 1,2-dibutoxyhexane

1,2-dibutoxyhexane (PubChem CID 19805858) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 1,2-dibutoxyhexane.

Molecular Properties

Compound Name1,2-dibutoxyhexane
PubChem CID19805858
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name1,2-dibutoxyhexane
SMILESCCCCOCC(CCCC)OCCCC
InChIInChI=1S/C14H30O2/c1-4-7-10-14(16-12-9-6-3)13-15-11-8-5-2/h14H,4-13H2,1-3H3
InChIKeyRBJHAVOMRAYBQM-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,2-dibutoxyhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexyl glycidyl ether
CID 22213
Cyclododecane, (2-methoxyethoxy)-
CID 174103
Ethane, 1-(2-ethoxyethoxy)-2-(hexyloxy)-
CID 84968
1-Isopropoxyhexane
CID 538307
1,2-Dimethoxycyclohexane, trans-
CID 12950136
2-Butoxyheptane
CID 20545598
1-Ethoxy-2-(pentyloxy)ethane
CID 18999776
1,2-Dimethoxycyclohexane
CID 141528
2-Propanol, 1-(hexyloxy)-
CID 6453204
1-(2-Methoxyethoxy)hexane
CID 53826430
n-Butyl-dioxane
CID 20133112
1-Butoxy-2-heptyloxy-ethane
CID 20609551

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutoxyhexane?
The IUPAC name of 1,2-dibutoxyhexane (CID 19805858) is 1,2-dibutoxyhexane.
What is the SMILES notation for 1,2-dibutoxyhexane?
The canonical SMILES for 1,2-dibutoxyhexane is CCCCOCC(CCCC)OCCCC.
What is the InChIKey of 1,2-dibutoxyhexane?
The InChIKey is RBJHAVOMRAYBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-4-7-10-14(16-12-9-6-3)13-15-11-8-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 1,2-dibutoxyhexane?
1,2-dibutoxyhexane has a molecular weight of 230.39 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutoxyhexane is sourced from PubChem (CID 19805858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).