(2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate

C25H40O4 — CID 123390440

IUPAC(2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)CC(C1C=CC(C(=O)OCC(=O)OC2CCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C25H40O4/c1-6-18(3)16-22(25(4,5)7-2)19-12-14-20(15-13-19)24(27)28-17-23(26)29-21-10-8-9-11-21/h12,14-15,18-19,21-22H,6-11,13,16-17H2,1-5H3
InChIKeyIDCCLCNHLNHMOH-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.01
Rot. Bonds10

About (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate

(2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123390440) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123390440
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)CC(C1C=CC(C(=O)OCC(=O)OC2CCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C25H40O4/c1-6-18(3)16-22(25(4,5)7-2)19-12-14-20(15-13-19)24(27)28-17-23(26)29-21-10-8-9-11-21/h12,14-15,18-19,21-22H,6-11,13,16-17H2,1-5H3
InChIKeyIDCCLCNHLNHMOH-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate with MolForge

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Related Compounds

[(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
acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 21432625
[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate
CID 70317633
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 87708195
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87708237
[(2S,3S)-2-[(E)-3-butoxy-3-oxoprop-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate
CID 88228013
acetyl (2E,4E,6E,8E)-9-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 88793792
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] (Z,5E)-6-tert-butyl-5-ethylidene-8,8-dimethyl-2-methylidenedec-3-enoate
CID 89835731
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid
CID 118078814
(1-Ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 118078822
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate
CID 118086887
[(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

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate (CID 123390440) is (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate is CCC(C)CC(C1C=CC(C(=O)OCC(=O)OC2CCCC2)=CC1)C(C)(C)CC.
What is the InChIKey of (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is IDCCLCNHLNHMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-6-18(3)16-22(25(4,5)7-2)19-12-14-20(15-13-19)24(27)28-17-23(26)29-21-10-8-9-11-21/h12,14-15,18-19,21-22H,6-11,13,16-17H2,1-5H3.
What are the key properties of (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
(2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123390440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).