1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene

C28H36O2 — CID 89476064

IUPAC1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene
SMILESCC(C)C(Oc1ccc2c3c(cccc13)C(C)C2C)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H36O2/c1-15(2)28(30-26-14-18-13-24(26)22-9-6-8-21(18)22)29-25-12-11-20-17(4)16(3)19-7-5-10-23(25)27(19)20/h5,7,10-12,15-18,21-22,24,26,28H,6,8-9,13-14H2,1-4H3
InChIKeyLKRWVRCHPBXMKJ-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.26
Rot. Bonds5

About 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene

1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene (PubChem CID 89476064) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene
PubChem CID89476064
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene
SMILESCC(C)C(Oc1ccc2c3c(cccc13)C(C)C2C)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H36O2/c1-15(2)28(30-26-14-18-13-24(26)22-9-6-8-21(18)22)29-25-12-11-20-17(4)16(3)19-7-5-10-23(25)27(19)20/h5,7,10-12,15-18,21-22,24,26,28H,6,8-9,13-14H2,1-4H3
InChIKeyLKRWVRCHPBXMKJ-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
CID 176874113
5-(1-methoxyethoxy)-1,2-dimethyl-1,2-dihydroacenaphthylene
CID 118673014
(8S)-8-propan-2-yloxytricyclo[5.2.1.02,6]decane
CID 144560976
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
CID 177111661
8-(1-phenoxypropan-2-yloxy)tricyclo[5.2.1.02,6]decane
CID 71174950
1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
CID 171598031
4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene
CID 162258185
2-[[(1S,2R,6R,7S,8S)-8-tricyclo[5.2.1.02,6]decanyl]oxy]phenol
CID 125499572
1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane
CID 71135606
2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol
CID 123673704
1,2-dimethyl-5-(2-methylbutan-2-yloxy)-1,2-dihydroacenaphthylene
CID 89476069
8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane
CID 176636675

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene?
The IUPAC name of 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene (CID 89476064) is 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene.
What is the SMILES notation for 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene?
The canonical SMILES for 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene is CC(C)C(Oc1ccc2c3c(cccc13)C(C)C2C)OC1CC2CC1C1CCCC21.
What is the InChIKey of 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene?
The InChIKey is LKRWVRCHPBXMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-15(2)28(30-26-14-18-13-24(26)22-9-6-8-21(18)22)29-25-12-11-20-17(4)16(3)19-7-5-10-23(25)27(19)20/h5,7,10-12,15-18,21-22,24,26,28H,6,8-9,13-14H2,1-4H3.
What are the key properties of 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene?
1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene has a molecular weight of 404.59 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene is sourced from PubChem (CID 89476064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).