(4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate

C19H32O4 — CID 558265

IUPAC(4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCOC1C=CCC(C(=O)OCC2CCC(C(C)C)CC2)O1
InChIInChI=1S/C19H32O4/c1-4-12-21-18-7-5-6-17(23-18)19(20)22-13-15-8-10-16(11-9-15)14(2)3/h5,7,14-18H,4,6,8-13H2,1-3H3
InChIKeyQOWPDAGSAMUSKM-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.09
Rot. Bonds7

About (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate

(4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 558265) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID558265
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCOC1C=CCC(C(=O)OCC2CCC(C(C)C)CC2)O1
InChIInChI=1S/C19H32O4/c1-4-12-21-18-7-5-6-17(23-18)19(20)22-13-15-8-10-16(11-9-15)14(2)3/h5,7,14-18H,4,6,8-13H2,1-3H3
InChIKeyQOWPDAGSAMUSKM-UHFFFAOYSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10664645
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
ethyl (1S,3S,8aS)-3-methoxy-3,5,6,7,8,8a-hexahydro-1H-isochromene-1-carboxylate
CID 44463145
[(3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842720
[(3S,6S)-3-acetyloxy-6-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022431
[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135031118
[3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164195
2H-Pyran, 5,6-dihydro-5-acetoxy-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 557336
2H-Pyran-2-carboxylic acid, 3,6-dihydro-6-methoxy-, [4-(1-methylethyl)cyclohexyl]methyl ester
CID 558073
2H-Pyran, 5-acetoxy-6-acetoxymethyl-5,6-dihydro-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 573847
1-Cyclohex-2-en-1-ylethyl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-en-1-yl]oxyacetate
CID 124024111
[(2R,3S)-3-acetyloxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 140362029

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate (CID 558265) is (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate is CCCOC1C=CCC(C(=O)OCC2CCC(C(C)C)CC2)O1.
What is the InChIKey of (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is QOWPDAGSAMUSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-12-21-18-7-5-6-17(23-18)19(20)22-13-15-8-10-16(11-9-15)14(2)3/h5,7,14-18H,4,6,8-13H2,1-3H3.
What are the key properties of (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate?
(4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl)methyl 6-propoxy-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 558265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).