(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one

C15H24O3 — CID 11064910

IUPAC(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
SMILESCOCOCCCC1=C[C@]2(C)C(=O)C[C@H]1C2(C)C
InChIInChI=1S/C15H24O3/c1-14(2)12-8-13(16)15(14,3)9-11(12)6-5-7-18-10-17-4/h9,12H,5-8,10H2,1-4H3/t12-,15-/m1/s1
InChIKeyYHDHCTJCQKWHLO-IUODEOHRSA-N
MW252.35 g/mol
LogP2.95
Rot. Bonds6

About (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one

(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one (PubChem CID 11064910) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
PubChem CID11064910
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
SMILESCOCOCCCC1=C[C@]2(C)C(=O)C[C@H]1C2(C)C
InChIInChI=1S/C15H24O3/c1-14(2)12-8-13(16)15(14,3)9-11(12)6-5-7-18-10-17-4/h9,12H,5-8,10H2,1-4H3/t12-,15-/m1/s1
InChIKeyYHDHCTJCQKWHLO-IUODEOHRSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
2-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 13044074
Ethoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18684327
Methyl 1-(3-methylbut-3-enyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20070595
1-Ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023886
Oxolan-2-yl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 23513506
1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 54304848
Methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59108160
(1-Methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59217503

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one (CID 11064910) is (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one is COCOCCCC1=C[C@]2(C)C(=O)C[C@H]1C2(C)C.
What is the InChIKey of (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is YHDHCTJCQKWHLO-IUODEOHRSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)12-8-13(16)15(14,3)9-11(12)6-5-7-18-10-17-4/h9,12H,5-8,10H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 11064910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).