ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C17H26O — CID 176948054

IUPACethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCC.CC(C)c1ccc2c(c1)CC(=O)CCC2C
InChIInChI=1S/C15H20O.C2H6/c1-10(2)12-5-7-15-11(3)4-6-14(16)9-13(15)8-12;1-2/h5,7-8,10-11H,4,6,9H2,1-3H3;1-2H3
InChIKeyLGZRTNWMKXCUKL-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.85
Rot. Bonds1

About ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 176948054) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Nameethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID176948054
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Nameethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCC.CC(C)c1ccc2c(c1)CC(=O)CCC2C
InChIInChI=1S/C15H20O.C2H6/c1-10(2)12-5-7-15-11(3)4-6-14(16)9-13(15)8-12;1-2/h5,7-8,10-11H,4,6,9H2,1-3H3;1-2H3
InChIKeyLGZRTNWMKXCUKL-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 86197835
3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 157156221
1-methyl-7-propan-2-yl-2,3-dihydro-1H-phenanthren-4-one
CID 165353212
6-propan-2-yl-4H-chromen-3-one
CID 82603351
1-tert-butyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 140575897
ethane;4-methylcyclohexane-1,3-dione
CID 153395482
(2E)-2-(2-methyl-7-propan-2-yl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84631320
1-(3-methyl-2,3-dihydro-1H-inden-5-yl)ethanamine
CID 83827545
1,3-dimethyl-6-propan-2-yl-3,4-dihydroquinolin-2-one
CID 174243733
ethane;methane;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 160891896
ethane;6-propan-2-yl-3,4-dihydrochromen-2-one
CID 154661810
3-(4-propan-2-ylphenyl)cyclopentan-1-one
CID 64519954

Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 176948054) is ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is CC.CC(C)c1ccc2c(c1)CC(=O)CCC2C.
What is the InChIKey of ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is LGZRTNWMKXCUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O.C2H6/c1-10(2)12-5-7-15-11(3)4-6-14(16)9-13(15)8-12;1-2/h5,7-8,10-11H,4,6,9H2,1-3H3;1-2H3.
What are the key properties of ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 246.39 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 176948054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).