[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate

C27H44O4 — CID 123724958

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)CC(C1C=CC(C(=O)OCC(=O)OC2(CC)CCCC2)=CC1)C(C)(C)C
InChIInChI=1S/C27H44O4/c1-8-26(6,7)18-22(25(3,4)5)20-12-14-21(15-13-20)24(29)30-19-23(28)31-27(9-2)16-10-11-17-27/h12,14-15,20,22H,8-11,13,16-19H2,1-7H3
InChIKeyKLENUNRQDSJQEF-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.79
Rot. Bonds9

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123724958) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123724958
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)CC(C1C=CC(C(=O)OCC(=O)OC2(CC)CCCC2)=CC1)C(C)(C)C
InChIInChI=1S/C27H44O4/c1-8-26(6,7)18-22(25(3,4)5)20-12-14-21(15-13-20)24(29)30-19-23(28)31-27(9-2)16-10-11-17-27/h12,14-15,20,22H,8-11,13,16-19H2,1-7H3
InChIKeyKLENUNRQDSJQEF-UHFFFAOYSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10504339
[(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate
CID 91496020
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] (Z,5E)-6-tert-butyl-5-ethylidene-8,8-dimethyl-2-methylidenedec-3-enoate
CID 89835731
(1-Ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 118078822
[(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 118086888
[(2S)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 118086889
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123178108
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123301023
(2-Cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123390440
(1-Ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate
CID 123394655
1-Cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123621881
(1-Methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123622216

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate (CID 123724958) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate is CCC(C)(C)CC(C1C=CC(C(=O)OCC(=O)OC2(CC)CCCC2)=CC1)C(C)(C)C.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is KLENUNRQDSJQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-8-26(6,7)18-22(25(3,4)5)20-12-14-21(15-13-20)24(29)30-19-23(28)31-27(9-2)16-10-11-17-27/h12,14-15,20,22H,8-11,13,16-19H2,1-7H3.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 432.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123724958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).