(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane

C19H38O3 — CID 71267912

IUPAC(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane
SMILESCCCCOC[C@H]1CCC[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C19H38O3/c1-4-7-13-20-16-17-11-10-12-18(21-14-8-5-2)19(17)22-15-9-6-3/h17-19H,4-16H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeySEUHNJIWHNMDOA-GUDVDZBRSA-N
MW314.51 g/mol
LogP4.97
Rot. Bonds13

About (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane

(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane (PubChem CID 71267912) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane.

Molecular Properties

Compound Name(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane
PubChem CID71267912
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane
SMILESCCCCOC[C@H]1CCC[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C19H38O3/c1-4-7-13-20-16-17-11-10-12-18(21-14-8-5-2)19(17)22-15-9-6-3/h17-19H,4-16H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeySEUHNJIWHNMDOA-GUDVDZBRSA-N
XLogP4.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibutoxycyclohexane
CID 24962665
2-butoxycyclohexan-1-amine
CID 43267617
cis-(1R,2S)-2-(octadecoxymethyl)cyclopentan-1-ol
CID 56971486
1-(2-methylpropoxy)-2-(pentoxymethyl)cyclohexane
CID 151781256
butoxycyclobutane
CID 54057236
2-butoxycyclobutan-1-ol
CID 123438323
1-iodo-2-pentoxycyclopentane
CID 114773690
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol
CID 121300874
3-(butoxymethyl)cyclohexene
CID 143541702
2-octoxycyclohexan-1-amine
CID 43127889
2-heptoxycyclohexan-1-ol
CID 18953012

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane?
The IUPAC name of (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane (CID 71267912) is (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane.
What is the SMILES notation for (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane?
The canonical SMILES for (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane is CCCCOC[C@H]1CCC[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane?
The InChIKey is SEUHNJIWHNMDOA-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H38O3/c1-4-7-13-20-16-17-11-10-12-18(21-14-8-5-2)19(17)22-15-9-6-3/h17-19H,4-16H2,1-3H3/t17-,18-,19-/m1/s1.
What are the key properties of (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane?
(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane has a molecular weight of 314.51 g/mol, XLogP of 4.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane is sourced from PubChem (CID 71267912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).