5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene

C25H38O — CID 123786118

IUPAC5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene
SMILESCCCCCCCC1=CC=C(OCCC2CCCC2)C2=CC=CC(C)C12
InChIInChI=1S/C25H38O/c1-3-4-5-6-7-14-22-16-17-24(23-15-10-11-20(2)25(22)23)26-19-18-21-12-8-9-13-21/h10-11,15-17,20-21,25H,3-9,12-14,18-19H2,1-2H3
InChIKeyKRKCWGBHRHKEIV-UHFFFAOYSA-N
MW354.58 g/mol
LogP7.52
Rot. Bonds10

About 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene

5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene (PubChem CID 123786118) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene.

Molecular Properties

Compound Name5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene
PubChem CID123786118
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene
SMILESCCCCCCCC1=CC=C(OCCC2CCCC2)C2=CC=CC(C)C12
InChIInChI=1S/C25H38O/c1-3-4-5-6-7-14-22-16-17-24(23-15-10-11-20(2)25(22)23)26-19-18-21-12-8-9-13-21/h10-11,15-17,20-21,25H,3-9,12-14,18-19H2,1-2H3
InChIKeyKRKCWGBHRHKEIV-UHFFFAOYSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-Difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene
CID 91564294
6-Ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene
CID 175408899
1,5-Difluoro-2-[(4-hex-4-en-2-ylcyclohex-3-en-1-yl)methoxy]-5-methoxycyclohexa-1,3-diene
CID 175408902
5-methyl-5,6,7,8-tetrahydro-1H-isochromene
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1',2'-Dimethylheptyl-pyran
CID 129858207
1-methyl-5-(2-methylpropyl)-5,6,7,8-tetrahydro-1H-isochromene
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(4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene
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5-butyl-5,6,7,8-tetrahydro-1H-isochromene
CID 57322545
1-[(Z,2S)-pent-3-en-2-yl]oxy-2-[(3R,4Z)-3,4,7-trimethylocta-4,7-dienyl]cyclopentene
CID 58048734
8a-Hexyl-2,7,8-trimethyl-4,8-dihydrochromene
CID 59271374
2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59271492
2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59271493

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene?
The IUPAC name of 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene (CID 123786118) is 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene.
What is the SMILES notation for 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene?
The canonical SMILES for 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene is CCCCCCCC1=CC=C(OCCC2CCCC2)C2=CC=CC(C)C12.
What is the InChIKey of 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene?
The InChIKey is KRKCWGBHRHKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O/c1-3-4-5-6-7-14-22-16-17-24(23-15-10-11-20(2)25(22)23)26-19-18-21-12-8-9-13-21/h10-11,15-17,20-21,25H,3-9,12-14,18-19H2,1-2H3.
What are the key properties of 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene?
5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene has a molecular weight of 354.58 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethoxy)-8-heptyl-1-methyl-1,8a-dihydronaphthalene is sourced from PubChem (CID 123786118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).