2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione

C26H40O2 — CID 91409531

IUPAC2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione
SMILESO=C=C(CCCC(=O)C1CCCC2CCCCC21)C1CCCC2CCCCC21
InChIInChI=1S/C26H40O2/c27-18-21(24-15-5-10-19-8-1-3-13-22(19)24)12-7-17-26(28)25-16-6-11-20-9-2-4-14-23(20)25/h19-20,22-25H,1-17H2
InChIKeyKDZHORRXDDMBOL-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.70
Rot. Bonds6

About 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione

2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione (PubChem CID 91409531) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione.

Molecular Properties

Compound Name2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione
PubChem CID91409531
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione
SMILESO=C=C(CCCC(=O)C1CCCC2CCCCC21)C1CCCC2CCCCC21
InChIInChI=1S/C26H40O2/c27-18-21(24-15-5-10-19-8-1-3-13-22(19)24)12-7-17-26(28)25-16-6-11-20-9-2-4-14-23(20)25/h19-20,22-25H,1-17H2
InChIKeyKDZHORRXDDMBOL-UHFFFAOYSA-N
XLogP6.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione with MolForge

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione
CID 90919101
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione
CID 91040441
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-hydroxyethanone
CID 24975216
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione
CID 91434487
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-8-cyclohexyl-6-methylidenenon-8-ene-1,7-dione
CID 90871527
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione
CID 90759801
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone
CID 130918400
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid;manganese
CID 70185276
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one
CID 90969654
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid
CID 70037885
butyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)prop-2-enoate
CID 175495478
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
CID 177221987

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione?
The IUPAC name of 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione (CID 91409531) is 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione.
What is the SMILES notation for 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione?
The canonical SMILES for 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione is O=C=C(CCCC(=O)C1CCCC2CCCCC21)C1CCCC2CCCCC21.
What is the InChIKey of 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione?
The InChIKey is KDZHORRXDDMBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c27-18-21(24-15-5-10-19-8-1-3-13-22(19)24)12-7-17-26(28)25-16-6-11-20-9-2-4-14-23(20)25/h19-20,22-25H,1-17H2.
What are the key properties of 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione?
2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione has a molecular weight of 384.60 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione is sourced from PubChem (CID 91409531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).