1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene

C20H22 — CID 174859891

IUPAC1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene
SMILESCC1(C)CCCC2c3ccc4ccccc4c3C=CC21
InChIInChI=1S/C20H22/c1-20(2)13-5-8-18-17-10-9-14-6-3-4-7-15(14)16(17)11-12-19(18)20/h3-4,6-7,9-12,18-19H,5,8,13H2,1-2H3
InChIKeyPCCGUVVTBQGROQ-UHFFFAOYSA-N
MW262.40 g/mol
LogP5.78
Rot. Bonds

About 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene

1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene (PubChem CID 174859891) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene.

Molecular Properties

Compound Name1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene
PubChem CID174859891
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Name1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene
SMILESCC1(C)CCCC2c3ccc4ccccc4c3C=CC21
InChIInChI=1S/C20H22/c1-20(2)13-5-8-18-17-10-9-14-6-3-4-7-15(14)16(17)11-12-19(18)20/h3-4,6-7,9-12,18-19H,5,8,13H2,1-2H3
InChIKeyPCCGUVVTBQGROQ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane
CID 174395406
3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane
CID 175318489
bis[(3S)-3H-cyclopenta[a]naphthalen-3-yl]-dimethylsilane
CID 101485886
bis[(3R)-3H-cyclopenta[a]naphthalen-3-yl]-dimethylsilane
CID 101485885
(3R)-3-[2-[(3R)-3H-cyclopenta[a]naphthalen-3-yl]propan-2-yl]-3H-cyclopenta[a]naphthalene
CID 101485883
N-(2,4,4a,12a-tetrahydro-1H-chrysen-3-ylidene)hydroxylamine
CID 174852254
11-bromotricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8,15-hexaene
CID 123273491
1-[bromo-(2,2-dimethylcyclopentyl)methyl]naphthalene
CID 107182431
6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
CID 162871030
2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene
CID 175304912
[1-(2,2-dimethylcyclopentyl)-2-naphthalen-1-ylethyl]hydrazine
CID 107193580
6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one
CID 174304745

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene?
The IUPAC name of 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene (CID 174859891) is 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene.
What is the SMILES notation for 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene?
The canonical SMILES for 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene is CC1(C)CCCC2c3ccc4ccccc4c3C=CC21.
What is the InChIKey of 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene?
The InChIKey is PCCGUVVTBQGROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22/c1-20(2)13-5-8-18-17-10-9-14-6-3-4-7-15(14)16(17)11-12-19(18)20/h3-4,6-7,9-12,18-19H,5,8,13H2,1-2H3.
What are the key properties of 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene?
1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene has a molecular weight of 262.40 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,4,4a,12a-tetrahydro-2H-chrysene is sourced from PubChem (CID 174859891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).