methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate

C13H22O3 — CID 53348793

IUPACmethyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@](C)(CCCO)CC[C@H]1C
InChIInChI=1S/C13H22O3/c1-10-5-7-13(2,6-4-8-14)9-11(10)12(15)16-3/h9-10,14H,4-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyYEGOMOLJMAPOBW-ZWNOBZJWSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds4

About methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate

methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate (PubChem CID 53348793) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate
PubChem CID53348793
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@](C)(CCCO)CC[C@H]1C
InChIInChI=1S/C13H22O3/c1-10-5-7-13(2,6-4-8-14)9-11(10)12(15)16-3/h9-10,14H,4-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyYEGOMOLJMAPOBW-ZWNOBZJWSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163058690
methyl 4-methyl-3-oxocyclohexene-1-carboxylate
CID 12943252
methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10727107
methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
CID 134993780
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate
CID 101002037
methyl 3-propylcyclopropene-1-carboxylate
CID 23457985
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate
CID 14611182
3-[[1-(aminomethyl)-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]amino]propan-1-ol
CID 113305944
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
CID 141155495

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate (CID 53348793) is methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate is COC(=O)C1=C[C@](C)(CCCO)CC[C@H]1C.
What is the InChIKey of methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate?
The InChIKey is YEGOMOLJMAPOBW-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-5-7-13(2,6-4-8-14)9-11(10)12(15)16-3/h9-10,14H,4-8H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate?
methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-3-(3-hydroxypropyl)-3,6-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 53348793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).