1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione

C26H44O2 — CID 91040441

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione
SMILESO=C(CCCCCCC(=O)C1CCCC2CCCCC21)CC1CCCCCC1
InChIInChI=1S/C26H44O2/c27-23(20-21-12-5-1-2-6-13-21)16-7-3-4-8-19-26(28)25-18-11-15-22-14-9-10-17-24(22)25/h21-22,24-25H,1-20H2
InChIKeyJFGYFUVXAMOPCM-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.43
Rot. Bonds10

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione (PubChem CID 91040441) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione
PubChem CID91040441
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione
SMILESO=C(CCCCCCC(=O)C1CCCC2CCCCC21)CC1CCCCCC1
InChIInChI=1S/C26H44O2/c27-23(20-21-12-5-1-2-6-13-21)16-7-3-4-8-19-26(28)25-18-11-15-22-14-9-10-17-24(22)25/h21-22,24-25H,1-20H2
InChIKeyJFGYFUVXAMOPCM-UHFFFAOYSA-N
XLogP7.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Naphthalenone, octahydro-6-(1-methylethyl)-
CID 118134
4-Ethyloctahydro-8-methyl-1(2H)-naphthalenone
CID 23103000
2(1H)-Naphthalenone, octahydro-1-methyl-, (1alpha,4abeta,8aalpha)-
CID 140805
2(1H)-Naphthalenone, octahydro-3-methyl-, (3alpha,4abeta,8aalpha)-
CID 143271
(4aS,5R,8aS)-5,8a-dipropyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 102265325
2,6-Naphthalenedione, octahydro-1,1,8a-trimethyl-, cis-
CID 42264
1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 101416430
2-Methyldecalin-1-one
CID 24974614
Bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methanone
CID 57242081
Epoxy-labdane
CID 70415078
6-Isopropyl-2-decalone, trans-
CID 15609183
4,4'-Biscyclohexanone, 2,2',6,6'-tetramethyl-
CID 536293

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione (CID 91040441) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione is O=C(CCCCCCC(=O)C1CCCC2CCCCC21)CC1CCCCCC1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione?
The InChIKey is JFGYFUVXAMOPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c27-23(20-21-12-5-1-2-6-13-21)16-7-3-4-8-19-26(28)25-18-11-15-22-14-9-10-17-24(22)25/h21-22,24-25H,1-20H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione has a molecular weight of 388.64 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione is sourced from PubChem (CID 91040441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).