5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene

C21H32 — CID 91249379

IUPAC5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene
SMILESCC(C)=C1C(C)CC(C)c2ccccc2C1(C)CC(C)C
InChIInChI=1S/C21H32/c1-14(2)13-21(7)19-11-9-8-10-18(19)16(5)12-17(6)20(21)15(3)4/h8-11,14,16-17H,12-13H2,1-7H3
InChIKeyTXXQKFARCBBLMB-UHFFFAOYSA-N
MW284.49 g/mol
LogP6.47
Rot. Bonds2

About 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene

5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 91249379) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene
PubChem CID91249379
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene
SMILESCC(C)=C1C(C)CC(C)c2ccccc2C1(C)CC(C)C
InChIInChI=1S/C21H32/c1-14(2)13-21(7)19-11-9-8-10-18(19)16(5)12-17(6)20(21)15(3)4/h8-11,14,16-17H,12-13H2,1-7H3
InChIKeyTXXQKFARCBBLMB-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 164827498
4-(1,3-dimethyl-2,3-dihydroinden-1-yl)butan-2-one
CID 142902454
4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione
CID 90784140
[4-methyl-1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 113306069
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CID 115420993
(1R,3S)-3-methyl-2,3-dihydro-1H-inden-1-ol
CID 640582
(1R,4R)-4-ethyl-1,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 97103179
3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxiren-2-ol
CID 130128997
1-[1-(ethylamino)ethyl]-4-methyl-3,4-dihydro-2H-naphthalen-1-ol
CID 115419705
1-(aminomethyl)-4-methyl-3,4-dihydro-2H-naphthalen-1-ol
CID 115419502
(1S)-1-(2-methylpropyl)-2,3-dihydroinden-1-ol
CID 138978133

Frequently Asked Questions

What is the IUPAC name of 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene (CID 91249379) is 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene is CC(C)=C1C(C)CC(C)c2ccccc2C1(C)CC(C)C.
What is the InChIKey of 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is TXXQKFARCBBLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32/c1-14(2)13-21(7)19-11-9-8-10-18(19)16(5)12-17(6)20(21)15(3)4/h8-11,14,16-17H,12-13H2,1-7H3.
What are the key properties of 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene?
5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 284.49 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,9-trimethyl-5-(2-methylpropyl)-6-propan-2-ylidene-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 91249379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).