2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione

C20H30O3 — CID 163159842

IUPAC2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione
SMILESCC1=CC(=O)C2(C)CCC(C)(CCC(=O)C(C)C)C(=O)C2CC1
InChIInChI=1S/C20H30O3/c1-13(2)16(21)8-9-19(4)10-11-20(5)15(18(19)23)7-6-14(3)12-17(20)22/h12-13,15H,6-11H2,1-5H3
InChIKeyQORCSYCSEDDCTG-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.29
Rot. Bonds4

About 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione

2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione (PubChem CID 163159842) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione.

Molecular Properties

Compound Name2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione
PubChem CID163159842
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione
SMILESCC1=CC(=O)C2(C)CCC(C)(CCC(=O)C(C)C)C(=O)C2CC1
InChIInChI=1S/C20H30O3/c1-13(2)16(21)8-9-19(4)10-11-20(5)15(18(19)23)7-6-14(3)12-17(20)22/h12-13,15H,6-11H2,1-5H3
InChIKeyQORCSYCSEDDCTG-UHFFFAOYSA-N
XLogP4.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10380343
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
CID 162817009
(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde
CID 162989011
3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
CID 85100807
(1R,2R,5S,7S,10S,11S,13S,14R,17S,19R)-11,14,18-trihydroxy-2,5-dimethyl-5-(4-methyl-3-oxopentyl)-12,16,20-trioxapentacyclo[15.2.1.02,7.010,19.013,18]icosan-6-one
CID 157374394
4-methyl-1-(1-methylcyclohexyl)pentan-3-one
CID 22217356
2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-6-en-3-one
CID 101417495
3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 25111816
(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
CID 162983817
(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
8-(1-hydroxyethyl)-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
CID 162935118

Frequently Asked Questions

What is the IUPAC name of 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione?
The IUPAC name of 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione (CID 163159842) is 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione.
What is the SMILES notation for 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione?
The canonical SMILES for 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione is CC1=CC(=O)C2(C)CCC(C)(CCC(=O)C(C)C)C(=O)C2CC1.
What is the InChIKey of 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione?
The InChIKey is QORCSYCSEDDCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)16(21)8-9-19(4)10-11-20(5)15(18(19)23)7-6-14(3)12-17(20)22/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione?
2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione has a molecular weight of 318.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione is sourced from PubChem (CID 163159842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).