3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one

C14H16O — CID 14170207

IUPAC3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one
SMILESO=C1CCCC2Cc3ccccc3CC12
InChIInChI=1S/C14H16O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-2,4-5,12-13H,3,6-9H2
InChIKeyDKDVPZWXJXTGTI-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.77
Rot. Bonds

About 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one

3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one (PubChem CID 14170207) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one.

Molecular Properties

Compound Name3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one
PubChem CID14170207
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one
SMILESO=C1CCCC2Cc3ccccc3CC12
InChIInChI=1S/C14H16O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-2,4-5,12-13H,3,6-9H2
InChIKeyDKDVPZWXJXTGTI-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
2,3,4,4a,9,9a-hexahydro-1H-fluorene
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2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one
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2-(2-oxocyclobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 13419689
(2R,6S)-3-oxatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-one
CID 154716882
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one?
The IUPAC name of 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one (CID 14170207) is 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one.
What is the SMILES notation for 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one?
The canonical SMILES for 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one is O=C1CCCC2Cc3ccccc3CC12.
What is the InChIKey of 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one?
The InChIKey is DKDVPZWXJXTGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-2,4-5,12-13H,3,6-9H2.
What are the key properties of 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one?
3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one has a molecular weight of 200.28 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one is sourced from PubChem (CID 14170207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).