3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene

C51H100O — CID 67207334

IUPAC3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene
SMILESCCCCCOC1(CCCCC)C(CCCCC)=C(CCCCC)C(CCCCC)C(CCCCC)(CCCCC)C1(CCCCC)CCCCC
InChIInChI=1S/C51H100O/c1-10-19-28-37-46-47(38-29-20-11-2)49(40-31-22-13-4,41-32-23-14-5)50(42-33-24-15-6,43-34-25-16-7)51(44-35-26-17-8,52-45-36-27-18-9)48(46)39-30-21-12-3/h47H,10-45H2,1-9H3
InChIKeyJKJRYEVEMWPVIE-UHFFFAOYSA-N
MW729.36 g/mol
LogP18.47
Rot. Bonds37

About 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene

3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene (PubChem CID 67207334) has the molecular formula C51H100O and a molecular weight of 729.36 g/mol. Its IUPAC name is 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene.

Molecular Properties

Compound Name3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene
PubChem CID67207334
Molecular FormulaC51H100O
Molecular Weight729.36 g/mol
Exact Mass728.78
IUPAC Name3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene
SMILESCCCCCOC1(CCCCC)C(CCCCC)=C(CCCCC)C(CCCCC)C(CCCCC)(CCCCC)C1(CCCCC)CCCCC
InChIInChI=1S/C51H100O/c1-10-19-28-37-46-47(38-29-20-11-2)49(40-31-22-13-4,41-32-23-14-5)50(42-33-24-15-6,43-34-25-16-7)51(44-35-26-17-8,52-45-36-27-18-9)48(46)39-30-21-12-3/h47H,10-45H2,1-9H3
InChIKeyJKJRYEVEMWPVIE-UHFFFAOYSA-N
XLogP18.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.36
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Dodecyloxy)trimethyl-cyclohexene
CID 129703397
(6R)-6-[3-(3,3-dipropylcyclobutyl)propoxy]-1-fluoro-3,6-dimethylcyclohexene
CID 144491489
2,2-Bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane
CID 22065614
3-Methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 22286654
3-Methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
CID 22286655
1,1,2,3,3-Pentamethyl-4-[(1,1,2,3,3-pentamethyl-2-propyl-4,5,6,7-tetrahydroinden-4-yl)oxy]-2-propyl-4,5,6,7-tetrahydroindene
CID 57163870
3-Butoxy-1,2,3,4,4,5,5,6-octabutylcyclohexene
CID 68433509
3-Prop-2-enoxy-1,2,3,4,4,5,5,6-octakis(prop-2-enyl)cyclohexene
CID 68518866
1,2,3,4,4,5,5,6-Octa(propan-2-yl)-3-propan-2-yloxycyclohexene
CID 70523639
3,3,5-Trimethyl-1-[1-[1-(3,3,5-trimethylcyclohexen-1-yl)ethoxy]ethyl]cyclohexene
CID 70618900
(5R)-5-ethyl-1,5-dimethyl-6-(2-methylpropyl)-6-propan-2-yloxycyclohexene
CID 70887548
3-(3,3-Dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene
CID 71054102

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene?
The IUPAC name of 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene (CID 67207334) is 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene.
What is the SMILES notation for 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene?
The canonical SMILES for 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene is CCCCCOC1(CCCCC)C(CCCCC)=C(CCCCC)C(CCCCC)C(CCCCC)(CCCCC)C1(CCCCC)CCCCC.
What is the InChIKey of 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene?
The InChIKey is JKJRYEVEMWPVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100O/c1-10-19-28-37-46-47(38-29-20-11-2)49(40-31-22-13-4,41-32-23-14-5)50(42-33-24-15-6,43-34-25-16-7)51(44-35-26-17-8,52-45-36-27-18-9)48(46)39-30-21-12-3/h47H,10-45H2,1-9H3.
What are the key properties of 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene?
3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene has a molecular weight of 729.36 g/mol, XLogP of 18.47, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-1,2,3,4,4,5,5,6-octapentylcyclohexene is sourced from PubChem (CID 67207334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).