3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione

C19H22O3 — CID 123188043

IUPAC3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione
SMILESCc1ccc(OC2CCC3CCCC4C(=O)C(=O)C2C34)cc1
InChIInChI=1S/C19H22O3/c1-11-5-8-13(9-6-11)22-15-10-7-12-3-2-4-14-16(12)17(15)19(21)18(14)20/h5-6,8-9,12,14-17H,2-4,7,10H2,1H3
InChIKeyODCQIYUZDKJECC-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.34
Rot. Bonds2

About 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione

3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione (PubChem CID 123188043) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione.

Molecular Properties

Compound Name3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione
PubChem CID123188043
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione
SMILESCc1ccc(OC2CCC3CCCC4C(=O)C(=O)C2C34)cc1
InChIInChI=1S/C19H22O3/c1-11-5-8-13(9-6-11)22-15-10-7-12-3-2-4-14-16(12)17(15)19(21)18(14)20/h5-6,8-9,12,14-17H,2-4,7,10H2,1H3
InChIKeyODCQIYUZDKJECC-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione with MolForge

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Related Compounds

Estrone acetate
CID 92846
(+)-Estrone 3-methyl ether
CID 92895
17-Oxo-1,3,5(10)-triene-3,16alpha-diol diacetate
CID 102046
3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 624988
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139433957
17-Oxoestra-1,3,5(10)-triene-3,16-diyl diacetate
CID 630032
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11132151
Hogival; Oestrone-3-acetate; Puboestrene
CID 6710671
Estrone, acetate
CID 3273
Estra-1,3,5(10)-trien-17-one, 3,16-bis(acetyloxy)-, (16beta)-
CID 12961989
5-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pentyl selenocyanate
CID 168271411
8-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]octyl selenocyanate
CID 168289437

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
The IUPAC name of 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione (CID 123188043) is 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione.
What is the SMILES notation for 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
The canonical SMILES for 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione is Cc1ccc(OC2CCC3CCCC4C(=O)C(=O)C2C34)cc1.
What is the InChIKey of 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
The InChIKey is ODCQIYUZDKJECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-11-5-8-13(9-6-11)22-15-10-7-12-3-2-4-14-16(12)17(15)19(21)18(14)20/h5-6,8-9,12,14-17H,2-4,7,10H2,1H3.
What are the key properties of 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione has a molecular weight of 298.38 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione is sourced from PubChem (CID 123188043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).