(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate

C18H32O3 — CID 138517824

IUPAC(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2CC(C)CC(C(=O)OCCC(C)(C)CO)(C1)C2
InChIInChI=1S/C18H32O3/c1-13-7-15-8-14(2)10-18(9-13,11-15)16(20)21-6-5-17(3,4)12-19/h13-15,19H,5-12H2,1-4H3
InChIKeyVZYJNZRVLBFEFG-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.79
Rot. Bonds5

About (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate

(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 138517824) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Name(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate
PubChem CID138517824
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2CC(C)CC(C(=O)OCCC(C)(C)CO)(C1)C2
InChIInChI=1S/C18H32O3/c1-13-7-15-8-14(2)10-18(9-13,11-15)16(20)21-6-5-17(3,4)12-19/h13-15,19H,5-12H2,1-4H3
InChIKeyVZYJNZRVLBFEFG-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
[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
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
tridecyl adamantane-1-carboxylate
CID 585445
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-(dimethylamino)ethyl (3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 98097063
2-(dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 2836046
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate (CID 138517824) is (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate is CC1CC2CC(C)CC(C(=O)OCCC(C)(C)CO)(C1)C2.
What is the InChIKey of (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is VZYJNZRVLBFEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-13-7-15-8-14(2)10-18(9-13,11-15)16(20)21-6-5-17(3,4)12-19/h13-15,19H,5-12H2,1-4H3.
What are the key properties of (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate?
(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 138517824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).