2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate

C28H50O3 — CID 123904810

IUPAC2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1CC=CC(OCC(=O)OC(C)(C)C2CCCCC2)CC1)C(C)(C)C
InChIInChI=1S/C28H50O3/c1-26(2,3)19-24(27(4,5)6)21-13-12-16-23(18-17-21)30-20-25(29)31-28(7,8)22-14-10-9-11-15-22/h12,16,21-24H,9-11,13-15,17-20H2,1-8H3
InChIKeyYWWBWNVRSVSAJZ-UHFFFAOYSA-N
MW434.71 g/mol
LogP7.73
Rot. Bonds7

About 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate

2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate (PubChem CID 123904810) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate
PubChem CID123904810
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1CC=CC(OCC(=O)OC(C)(C)C2CCCCC2)CC1)C(C)(C)C
InChIInChI=1S/C28H50O3/c1-26(2,3)19-24(27(4,5)6)21-13-12-16-23(18-17-21)30-20-25(29)31-28(7,8)22-14-10-9-11-15-22/h12,16,21-24H,9-11,13-15,17-20H2,1-8H3
InChIKeyYWWBWNVRSVSAJZ-UHFFFAOYSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
CID 10569626
[(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
methyl (2R,3S,6R)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441276
methyl (2R,3S,6S)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441277
ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
CID 101083206
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 134722462
(2E,6E,10E)-1-(2alpha-Isopropyl-5beta-methylcyclohexoxyacetyloxy)-14-isopropenyl-3,7,11-trimethylcyclotetradecatriene
CID 138404326
tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
CID 59870929
tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5R,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
CID 59870939
(4-Tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
CID 69389198
tert-butyl 2-[2-[(2S)-2-[(1E,3E,5R,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
CID 88159355

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate (CID 123904810) is 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate is CC(C)(C)CC(C1CC=CC(OCC(=O)OC(C)(C)C2CCCCC2)CC1)C(C)(C)C.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate?
The InChIKey is YWWBWNVRSVSAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3/c1-26(2,3)19-24(27(4,5)6)21-13-12-16-23(18-17-21)30-20-25(29)31-28(7,8)22-14-10-9-11-15-22/h12,16,21-24H,9-11,13-15,17-20H2,1-8H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate?
2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate has a molecular weight of 434.71 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate is sourced from PubChem (CID 123904810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).