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

C20H34O2 — CID 91434487

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione
SMILESCCC(C)C(=O)CCCCC(=O)C1CCCC2CCCCC21
InChIInChI=1S/C20H34O2/c1-3-15(2)19(21)13-6-7-14-20(22)18-12-8-10-16-9-4-5-11-17(16)18/h15-18H,3-14H2,1-2H3
InChIKeyBLCTUNINXZLSDH-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.34
Rot. Bonds8

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

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione (PubChem CID 91434487) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione
PubChem CID91434487
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione
SMILESCCC(C)C(=O)CCCCC(=O)C1CCCC2CCCCC21
InChIInChI=1S/C20H34O2/c1-3-15(2)19(21)13-6-7-14-20(22)18-12-8-10-16-9-4-5-11-17(16)18/h15-18H,3-14H2,1-2H3
InChIKeyBLCTUNINXZLSDH-UHFFFAOYSA-N
XLogP5.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.34
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

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methyldecane-1,5-dione
CID 90759801
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
2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione
CID 91409531
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
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CID 90871527
1-cyclohexyl-4-methylhexan-3-one
CID 115787943
2,19-dimethylhenicosane-3,18-dione
CID 138498522
9-methylundecane-2,8-dione
CID 178033213
8-methyl-7-oxodecanoic acid
CID 121216549
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone
CID 130918400
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CID 176580818

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione (CID 91434487) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione is CCC(C)C(=O)CCCCC(=O)C1CCCC2CCCCC21.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione?
The InChIKey is BLCTUNINXZLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-15(2)19(21)13-6-7-14-20(22)18-12-8-10-16-9-4-5-11-17(16)18/h15-18H,3-14H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-7-methylnonane-1,6-dione has a molecular weight of 306.49 g/mol, XLogP of 5.34, 8 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)-7-methylnonane-1,6-dione is sourced from PubChem (CID 91434487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).