4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene

C13H22 — CID 163896110

IUPAC4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene
SMILESCC1CC2CCC2C2CCCCC12
InChIInChI=1S/C13H22/c1-9-8-10-6-7-12(10)13-5-3-2-4-11(9)13/h9-13H,2-8H2,1H3
InChIKeyQFTHDVCQRGICDW-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.86
Rot. Bonds

About 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene

4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene (PubChem CID 163896110) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene.

Molecular Properties

Compound Name4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene
PubChem CID163896110
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene
SMILESCC1CC2CCC2C2CCCCC12
InChIInChI=1S/C13H22/c1-9-8-10-6-7-12(10)13-5-3-2-4-11(9)13/h9-13H,2-8H2,1H3
InChIKeyQFTHDVCQRGICDW-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene with MolForge

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Related Compounds

(2S)-2-methylbicyclo[2.2.0]hexane
CID 174068638
(1R,3S,3aS)-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 144941851
(2R,4aS,4bS,8aR,10aR)-2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 97102805
3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773
1,2-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 143144045
(3R)-2,3-dimethylbicyclo[3.2.0]heptane
CID 154561320
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
(1S,3R,4aR,8aS)-1,3-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751792
(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
CID 90841263
ethane;3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 143732334
tricyclo[4.4.0.02,8]decane
CID 585864
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene?
The IUPAC name of 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene (CID 163896110) is 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene.
What is the SMILES notation for 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene?
The canonical SMILES for 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene is CC1CC2CCC2C2CCCCC12.
What is the InChIKey of 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene?
The InChIKey is QFTHDVCQRGICDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9-8-10-6-7-12(10)13-5-3-2-4-11(9)13/h9-13H,2-8H2,1H3.
What are the key properties of 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene?
4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene has a molecular weight of 178.32 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene is sourced from PubChem (CID 163896110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).