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

C26H46O — CID 56627518

IUPAC1-[4-[(2R,4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]propan-1-one
SMILESCCCCCCC[C@H]1CC[C@@H]2C[C@H](C3CCC(C(=O)CC)CC3)CC[C@H]2C1
InChIInChI=1S/C26H46O/c1-3-5-6-7-8-9-20-10-11-25-19-24(17-16-23(25)18-20)21-12-14-22(15-13-21)26(27)4-2/h20-25H,3-19H2,1-2H3/t20-,21?,22?,23-,24+,25+/m0/s1
InChIKeyURNYHHIDYDSPRK-MVCPAHFRSA-N
MW374.65 g/mol
LogP7.97
Rot. Bonds9

About 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

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 (PubChem CID 56627518) has the molecular formula C26H46O and a molecular weight of 374.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[(2R,4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]propan-1-one
PubChem CID56627518
Molecular FormulaC26H46O
Molecular Weight374.65 g/mol
Exact Mass374.35
IUPAC Name1-[4-[(2R,4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]propan-1-one
SMILESCCCCCCC[C@H]1CC[C@@H]2C[C@H](C3CCC(C(=O)CC)CC3)CC[C@H]2C1
InChIInChI=1S/C26H46O/c1-3-5-6-7-8-9-20-10-11-25-19-24(17-16-23(25)18-20)21-12-14-22(15-13-21)26(27)4-2/h20-25H,3-19H2,1-2H3/t20-,21?,22?,23-,24+,25+/m0/s1
InChIKeyURNYHHIDYDSPRK-MVCPAHFRSA-N
XLogP7.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.65
LogP ≤ 57.97
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,4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]propan-1-one with MolForge

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Related Compounds

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
(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
1-(4-propylcyclohexyl)decan-1-one
CID 65424252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC[C@H]1CC[C@@H]2C[C@H](C3CCC(C(=O)CC)CC3)CC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is URNYHHIDYDSPRK-MVCPAHFRSA-N. The full InChI is InChI=1S/C26H46O/c1-3-5-6-7-8-9-20-10-11-25-19-24(17-16-23(25)18-20)21-12-14-22(15-13-21)26(27)4-2/h20-25H,3-19H2,1-2H3/t20-,21?,22?,23-,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.65 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56627518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).