1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane

C27H56 — CID 142046247

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane
SMILESC.C.C.C1CC2CCC1C2.C1CCC2CCCCC2C1.C1CCCCCC1
InChIInChI=1S/C10H18.C7H12.C7H14.3CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-7-4-3-6(1)5-7;1-2-4-6-7-5-3-1;;;/h9-10H,1-8H2;6-7H,1-5H2;1-7H2;3*1H4
InChIKeySVQRUQVCSKICCY-UHFFFAOYSA-N
MW380.75 g/mol
LogP10.20
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane (PubChem CID 142046247) has the molecular formula C27H56 and a molecular weight of 380.75 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane
PubChem CID142046247
Molecular FormulaC27H56
Molecular Weight380.75 g/mol
Exact Mass380.44
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane
SMILESC.C.C.C1CC2CCC1C2.C1CCC2CCCCC2C1.C1CCCCCC1
InChIInChI=1S/C10H18.C7H12.C7H14.3CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-7-4-3-6(1)5-7;1-2-4-6-7-5-3-1;;;/h9-10H,1-8H2;6-7H,1-5H2;1-7H2;3*1H4
InChIKeySVQRUQVCSKICCY-UHFFFAOYSA-N
XLogP10.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;bicyclo[2.2.1]heptane;bicyclo[3.2.0]heptane;bicyclo[4.1.0]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.2]nonane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[5.2.0]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[4.2.0]octane
CID 158844254
cyclohexylcycloheptane
CID 524589
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclononylcycloicosane
CID 123187062
octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine
CID 170074964
bicyclo[5.3.1]undecane
CID 14399147
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
azane;cyclohexylcyclohexane
CID 66583255
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261
1-cyclohexyl-4-[4-[4-[4-[4-(4-cyclohexylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 123286414
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;adamantane;bicyclo[2.2.1]heptane;cyclobutane;cyclododecane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane;2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;tricyclo[5.2.1.02,6]decane
CID 159041976

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane (CID 142046247) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane is C.C.C.C1CC2CCC1C2.C1CCC2CCCCC2C1.C1CCCCCC1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane?
The InChIKey is SVQRUQVCSKICCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C7H12.C7H14.3CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-7-4-3-6(1)5-7;1-2-4-6-7-5-3-1;;;/h9-10H,1-8H2;6-7H,1-5H2;1-7H2;3*1H4.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane has a molecular weight of 380.75 g/mol, XLogP of 10.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane is sourced from PubChem (CID 142046247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).