6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C16H20O — CID 66047163

IUPAC6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESC=C(CC)CC1CCCc2ccccc2C1=O
InChIInChI=1S/C16H20O/c1-3-12(2)11-14-9-6-8-13-7-4-5-10-15(13)16(14)17/h4-5,7,10,14H,2-3,6,8-9,11H2,1H3
InChIKeyUMIOPZKVSLHPGS-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.18
Rot. Bonds3

About 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 66047163) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID66047163
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESC=C(CC)CC1CCCc2ccccc2C1=O
InChIInChI=1S/C16H20O/c1-3-12(2)11-14-9-6-8-13-7-4-5-10-15(13)16(14)17/h4-5,7,10,14H,2-3,6,8-9,11H2,1H3
InChIKeyUMIOPZKVSLHPGS-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylidenebutyl)cyclopentan-1-one
CID 66046925
6-(2-cyclopropylethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 79429311
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
2-[2-(trimethylsilylmethyl)prop-2-enyl]-2,3-dihydroinden-1-one
CID 15316015
6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 76995964
6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62339021
6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 11105878
2-(3-hydroxypropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429583
6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 115982189
(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 57232456
6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 63399294
(2R)-2-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 14921451

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 66047163) is 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is C=C(CC)CC1CCCc2ccccc2C1=O.
What is the InChIKey of 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is UMIOPZKVSLHPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-3-12(2)11-14-9-6-8-13-7-4-5-10-15(13)16(14)17/h4-5,7,10,14H,2-3,6,8-9,11H2,1H3.
What are the key properties of 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 228.33 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 66047163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).