1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone

C25H44O — CID 171478133

IUPAC1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone
SMILESCCCCCCC[C@H]1CC[C@@H]2C[C@H](C3CCC(C(C)=O)CC3)CC[C@@H]2C1
InChIInChI=1S/C25H44O/c1-3-4-5-6-7-8-20-9-10-25-18-24(16-15-23(25)17-20)22-13-11-21(12-14-22)19(2)26/h20-25H,3-18H2,1-2H3/t20-,21?,22?,23+,24+,25+/m0/s1
InChIKeyHDQZFEQAOCFORH-QJXLUHSYSA-N
MW360.63 g/mol
LogP7.57
Rot. Bonds8

About 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone

1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone (PubChem CID 171478133) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone
PubChem CID171478133
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone
SMILESCCCCCCC[C@H]1CC[C@@H]2C[C@H](C3CCC(C(C)=O)CC3)CC[C@@H]2C1
InChIInChI=1S/C25H44O/c1-3-4-5-6-7-8-20-9-10-25-18-24(16-15-23(25)17-20)22-13-11-21(12-14-22)19(2)26/h20-25H,3-18H2,1-2H3/t20-,21?,22?,23+,24+,25+/m0/s1
InChIKeyHDQZFEQAOCFORH-QJXLUHSYSA-N
XLogP7.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone with MolForge

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Related Compounds

1-[4-[(2R,4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]propan-1-one
CID 56627518
1-(4-pentylcyclohexyl)ethanone
CID 13278013
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 139846520
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone (CID 171478133) is 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone is CCCCCCC[C@H]1CC[C@@H]2C[C@H](C3CCC(C(C)=O)CC3)CC[C@@H]2C1.
What is the InChIKey of 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone?
The InChIKey is HDQZFEQAOCFORH-QJXLUHSYSA-N. The full InChI is InChI=1S/C25H44O/c1-3-4-5-6-7-8-20-9-10-25-18-24(16-15-23(25)17-20)22-13-11-21(12-14-22)19(2)26/h20-25H,3-18H2,1-2H3/t20-,21?,22?,23+,24+,25+/m0/s1.
What are the key properties of 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone?
1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone has a molecular weight of 360.63 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone is sourced from PubChem (CID 171478133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).