2,4,4a,4b-tetrahydro-1H-phenanthren-3-one

C14H14O — CID 87964052

IUPAC2,4,4a,4b-tetrahydro-1H-phenanthren-3-one
SMILESO=C1CCC2=CC=C3C=CC=CC3C2C1
InChIInChI=1S/C14H14O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-6,13-14H,7-9H2
InChIKeyLMILZGCEZBPVSI-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.96
Rot. Bonds

About 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one

2,4,4a,4b-tetrahydro-1H-phenanthren-3-one (PubChem CID 87964052) has the molecular formula C14H14O and a molecular weight of 198.27 g/mol. Its IUPAC name is 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name2,4,4a,4b-tetrahydro-1H-phenanthren-3-one
PubChem CID87964052
Molecular FormulaC14H14O
Molecular Weight198.27 g/mol
Exact Mass198.10
IUPAC Name2,4,4a,4b-tetrahydro-1H-phenanthren-3-one
SMILESO=C1CCC2=CC=C3C=CC=CC3C2C1
InChIInChI=1S/C14H14O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-6,13-14H,7-9H2
InChIKeyLMILZGCEZBPVSI-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
CID 61935
Cyclohexenylcyclohexanone
CID 101175
beta-Turmerone
CID 196216
(-)-Curlone
CID 14287405
2,3,4A,5,8,8A-Hexahydro-(1,4)naphthoquinone
CID 41258
Dehydronootkatone
CID 71586808
4,4a,5,6,7,8-Hexahydro-2(3H)-naphthalenone
CID 277449
2,6-Bis(1-cyclohexen-1-yl)cyclohexan-1-one
CID 91170
(4aR,4bR,10aR)-7-Isopropyl-1,1,4a-trimethyl-3,4,4a,4b,5,6,10,10a-octahydrophenanthren-2(1H)-one
CID 91741017
Bicyclo[3.3.1]non-2-en-9-one
CID 20986
(+)-I2-Turmerone
CID 9815837
(4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 11084414

Frequently Asked Questions

What is the IUPAC name of 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one?
The IUPAC name of 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one (CID 87964052) is 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one.
What is the SMILES notation for 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one?
The canonical SMILES for 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one is O=C1CCC2=CC=C3C=CC=CC3C2C1.
What is the InChIKey of 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one?
The InChIKey is LMILZGCEZBPVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-6,13-14H,7-9H2.
What are the key properties of 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one?
2,4,4a,4b-tetrahydro-1H-phenanthren-3-one has a molecular weight of 198.27 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,4b-tetrahydro-1H-phenanthren-3-one is sourced from PubChem (CID 87964052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).