[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate

C30H46O4 — CID 15476348

IUPAC[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(CCC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H46O4/c1-27(2,33-25(31)29-13-19-7-20(14-29)9-21(8-19)15-29)5-6-28(3,4)34-26(32)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,5-18H2,1-4H3
InChIKeyGWZVCOSOULUNTE-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.84
Rot. Bonds7

About [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate

[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate (PubChem CID 15476348) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
PubChem CID15476348
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(CCC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H46O4/c1-27(2,33-25(31)29-13-19-7-20(14-29)9-21(8-19)15-29)5-6-28(3,4)34-26(32)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,5-18H2,1-4H3
InChIKeyGWZVCOSOULUNTE-UHFFFAOYSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
CID 59945043
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
CID 118546566
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 139934567
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208

Frequently Asked Questions

What is the IUPAC name of [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate (CID 15476348) is [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate is CC(C)(CCC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate?
The InChIKey is GWZVCOSOULUNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-27(2,33-25(31)29-13-19-7-20(14-29)9-21(8-19)15-29)5-6-28(3,4)34-26(32)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,5-18H2,1-4H3.
What are the key properties of [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate?
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate has a molecular weight of 470.69 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 15476348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).