2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H50O — CID 139837099

IUPAC2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(C2CCC3CC(c4ccc(OCCCC)cc4)CCC3C2)CC1
InChIInChI=1S/C31H50O/c1-3-5-7-8-24-9-11-25(12-10-24)27-13-15-30-23-28(14-16-29(30)22-27)26-17-19-31(20-18-26)32-21-6-4-2/h17-20,24-25,27-30H,3-16,21-23H2,1-2H3
InChIKeyNCVOMFONQAXNOH-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.55
Rot. Bonds10

About 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837099) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837099
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(C2CCC3CC(c4ccc(OCCCC)cc4)CCC3C2)CC1
InChIInChI=1S/C31H50O/c1-3-5-7-8-24-9-11-25(12-10-24)27-13-15-30-23-28(14-16-29(30)22-27)26-17-19-31(20-18-26)32-21-6-4-2/h17-20,24-25,27-30H,3-16,21-23H2,1-2H3
InChIKeyNCVOMFONQAXNOH-UHFFFAOYSA-N
XLogP9.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aR,6R,8aS)-2-pentyl-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56639145
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol
CID 159280590
2-hexyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384918
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837099) is 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC(C2CCC3CC(c4ccc(OCCCC)cc4)CCC3C2)CC1.
What is the InChIKey of 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is NCVOMFONQAXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O/c1-3-5-7-8-24-9-11-25(12-10-24)27-13-15-30-23-28(14-16-29(30)22-27)26-17-19-31(20-18-26)32-21-6-4-2/h17-20,24-25,27-30H,3-16,21-23H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 438.74 g/mol, XLogP of 9.55, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).