methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate

C23H40O2 — CID 154142431

IUPACmethyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate
SMILESCCCCC(C)CC=C[C@H]1CCC[C@@H]1CC(C)=CCCCC(=O)OC
InChIInChI=1S/C23H40O2/c1-5-6-11-19(2)13-9-14-21-15-10-16-22(21)18-20(3)12-7-8-17-23(24)25-4/h9,12,14,19,21-22H,5-8,10-11,13,15-18H2,1-4H3/t19?,21-,22+/m0/s1
InChIKeyBZIAIRJCSQIHKK-YPURBLFUSA-N
MW348.57 g/mol
LogP6.86
Rot. Bonds12

About methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate

methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate (PubChem CID 154142431) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate
PubChem CID154142431
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Namemethyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate
SMILESCCCCC(C)CC=C[C@H]1CCC[C@@H]1CC(C)=CCCCC(=O)OC
InChIInChI=1S/C23H40O2/c1-5-6-11-19(2)13-9-14-21-15-10-16-22(21)18-20(3)12-7-8-17-23(24)25-4/h9,12,14,19,21-22H,5-8,10-11,13,15-18H2,1-4H3/t19?,21-,22+/m0/s1
InChIKeyBZIAIRJCSQIHKK-YPURBLFUSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate (CID 154142431) is methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate is CCCCC(C)CC=C[C@H]1CCC[C@@H]1CC(C)=CCCCC(=O)OC.
What is the InChIKey of methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate?
The InChIKey is BZIAIRJCSQIHKK-YPURBLFUSA-N. The full InChI is InChI=1S/C23H40O2/c1-5-6-11-19(2)13-9-14-21-15-10-16-22(21)18-20(3)12-7-8-17-23(24)25-4/h9,12,14,19,21-22H,5-8,10-11,13,15-18H2,1-4H3/t19?,21-,22+/m0/s1.
What are the key properties of methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate?
methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate has a molecular weight of 348.57 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-[(1R,2S)-2-(4-methyloct-1-enyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 154142431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).