1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane

C47H88O2 — CID 166495413

IUPAC1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane
SMILESCCCCCC1CC1CC1CC1CCCCCCCCOCC(CC(C)(C)C)OCCCCCCCCC1CC1CC1CC1CCCCC
InChIInChI=1S/C47H88O2/c1-6-8-18-24-38-30-42(38)34-44-32-40(44)26-20-14-10-12-16-22-28-48-37-46(36-47(3,4)5)49-29-23-17-13-11-15-21-27-41-33-45(41)35-43-31-39(43)25-19-9-7-2/h38-46H,6-37H2,1-5H3
InChIKeyBCLMTIOFVVWBSZ-UHFFFAOYSA-N
MW685.22 g/mol
LogP14.77
Rot. Bonds34

About 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane

1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane (PubChem CID 166495413) has the molecular formula C47H88O2 and a molecular weight of 685.22 g/mol. Its IUPAC name is 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane.

Molecular Properties

Compound Name1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane
PubChem CID166495413
Molecular FormulaC47H88O2
Molecular Weight685.22 g/mol
Exact Mass684.68
IUPAC Name1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane
SMILESCCCCCC1CC1CC1CC1CCCCCCCCOCC(CC(C)(C)C)OCCCCCCCCC1CC1CC1CC1CCCCC
InChIInChI=1S/C47H88O2/c1-6-8-18-24-38-30-42(38)34-44-32-40(44)26-20-14-10-12-16-22-28-48-37-46(36-47(3,4)5)49-29-23-17-13-11-15-21-27-41-33-45(41)35-43-31-39(43)25-19-9-7-2/h38-46H,6-37H2,1-5H3
InChIKeyBCLMTIOFVVWBSZ-UHFFFAOYSA-N
XLogP14.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.22
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane with MolForge

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Related Compounds

N,N-dimethyl-2-[5-[2-[[2-[(1-methyl-2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]pentoxy]-3-[5-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]pentoxy]propan-1-amine
CID 123778835
nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
CID 169059593
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-(4,4-dimethylpentan-2-yl)-2-pentylcyclopropane
CID 91373966
methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate
CID 71766122
1-hexyl-2-undecylcyclopropane
CID 58049498
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
dihydroxy-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]-sulfanylidene-λ5-phosphane
CID 58049507
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane?
The IUPAC name of 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane (CID 166495413) is 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane.
What is the SMILES notation for 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane?
The canonical SMILES for 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane is CCCCCC1CC1CC1CC1CCCCCCCCOCC(CC(C)(C)C)OCCCCCCCCC1CC1CC1CC1CCCCC.
What is the InChIKey of 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane?
The InChIKey is BCLMTIOFVVWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88O2/c1-6-8-18-24-38-30-42(38)34-44-32-40(44)26-20-14-10-12-16-22-28-48-37-46(36-47(3,4)5)49-29-23-17-13-11-15-21-27-41-33-45(41)35-43-31-39(43)25-19-9-7-2/h38-46H,6-37H2,1-5H3.
What are the key properties of 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane?
1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane has a molecular weight of 685.22 g/mol, XLogP of 14.77, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4,4-dimethyl-1-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]pentan-2-yl]oxyoctyl]-2-[(2-pentylcyclopropyl)methyl]cyclopropane is sourced from PubChem (CID 166495413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).