3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate

C25H40O4 — CID 162850914

IUPAC3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
SMILESC=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)OCC
InChIInChI=1S/C25H40O4/c1-7-28-23(26)18-24(27)29-17-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-25(22,5)6/h10,15,22H,4,7-9,11-14,16-18H2,1-3,5-6H3/b19-10+,20-15+/t22-/m1/s1
InChIKeyQJIRXQJYTVVEHK-IWOVCADFSA-N
MW404.59 g/mol
LogP6.32
Rot. Bonds11

About 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate

3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate (PubChem CID 162850914) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
PubChem CID162850914
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
SMILESC=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)OCC
InChIInChI=1S/C25H40O4/c1-7-28-23(26)18-24(27)29-17-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-25(22,5)6/h10,15,22H,4,7-9,11-14,16-18H2,1-3,5-6H3/b19-10+,20-15+/t22-/m1/s1
InChIKeyQJIRXQJYTVVEHK-IWOVCADFSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate (CID 162850914) is 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate is C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)OCC.
What is the InChIKey of 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate?
The InChIKey is QJIRXQJYTVVEHK-IWOVCADFSA-N. The full InChI is InChI=1S/C25H40O4/c1-7-28-23(26)18-24(27)29-17-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-25(22,5)6/h10,15,22H,4,7-9,11-14,16-18H2,1-3,5-6H3/b19-10+,20-15+/t22-/m1/s1.
What are the key properties of 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate?
3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate has a molecular weight of 404.59 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate is sourced from PubChem (CID 162850914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).