2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole

C17H28O2 — CID 54087283

IUPAC2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
SMILESCCCCC1OC2CCC=CCCC=CCCC2O1
InChIInChI=1S/C17H28O2/c1-2-3-14-17-18-15-12-10-8-6-4-5-7-9-11-13-16(15)19-17/h6-9,15-17H,2-5,10-14H2,1H3
InChIKeyMRJHSQORUQHNSN-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.75
Rot. Bonds3

About 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole

2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole (PubChem CID 54087283) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole.

Molecular Properties

Compound Name2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
PubChem CID54087283
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
SMILESCCCCC1OC2CCC=CCCC=CCCC2O1
InChIInChI=1S/C17H28O2/c1-2-3-14-17-18-15-12-10-8-6-4-5-7-9-11-13-16(15)19-17/h6-9,15-17H,2-5,10-14H2,1H3
InChIKeyMRJHSQORUQHNSN-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

rel-((2s,3aR,9aS,E)-3a,4,5,8,9,9a-Hexahydrocycloocta[d][1,3]dioxol-2-yl)methanol
CID 129273949
(3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
CID 129273891
(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
CID 154936744
2-[(E)-hept-4-enyl]-2-methyl-1,3-dioxolane
CID 11074074
9-Octadecenyl-1-O-glycerol, isopropylidene derivative
CID 13374781
4-[[(2-Methoxy-4-octadecenyl)oxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 551332
2-[(Z)-hept-4-enyl]-2-methyl-1,3-dioxolane
CID 13494598
4-Allyl-2,2-dimethyl-5-(4-methyl-pent-3-enyl)-[1,3]dioxolane
CID 76004685
[(3aR,6Z,9aS)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methanol
CID 101874853
2-[(Z)-dec-3-enyl]-1,3-dioxolane
CID 102022312
2-[(E,5R)-octadec-2-en-5-yl]oxyoxolane
CID 134837565
2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane
CID 134837742

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The IUPAC name of 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole (CID 54087283) is 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole.
What is the SMILES notation for 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The canonical SMILES for 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole is CCCCC1OC2CCC=CCCC=CCCC2O1.
What is the InChIKey of 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The InChIKey is MRJHSQORUQHNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-2-3-14-17-18-15-12-10-8-6-4-5-7-9-11-13-16(15)19-17/h6-9,15-17H,2-5,10-14H2,1H3.
What are the key properties of 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole has a molecular weight of 264.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole is sourced from PubChem (CID 54087283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).